Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199547/Gau-595447.inp" -scrdir="/scratch/webmo-1704971/199547/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 595448. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------- C6H18NSi2(-1) bis-trimethylsilane amide C2v ------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Si C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 N 1 B13 2 A12 3 D11 0 Si 14 B14 1 A13 2 D12 0 C 15 B15 14 A14 1 D13 0 H 16 B16 15 A15 14 D14 0 H 16 B17 15 A16 14 D15 0 H 16 B18 15 A17 14 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 20 B21 15 A20 16 D19 0 H 20 B22 15 A21 16 D20 0 C 15 B23 16 A22 17 D21 0 H 24 B24 15 A23 16 D22 0 H 24 B25 15 A24 16 D23 0 H 24 B26 15 A25 16 D24 0 Variables: B1 1.92018 B2 1.09493 B3 1.09519 B4 1.09699 B5 1.92018 B6 1.09493 B7 1.09699 B8 1.09519 B9 1.91261 B10 1.09708 B11 1.09708 B12 1.09661 B13 1.64648 B14 1.64648 B15 1.91261 B16 1.09708 B17 1.09708 B18 1.09661 B19 1.92018 B20 1.09519 B21 1.09699 B22 1.09493 B23 1.92018 B24 1.09519 B25 1.09493 B26 1.09699 A1 110.36524 A2 110.70095 A3 112.33996 A4 103.73828 A5 110.36524 A6 112.33996 A7 110.70095 A8 104.19517 A9 110.08777 A10 110.08777 A11 112.61737 A12 115.81395 A13 149.22777 A14 111.75167 A15 110.08777 A16 110.08777 A17 112.61737 A18 104.19517 A19 110.70095 A20 112.33996 A21 110.36524 A22 104.19517 A23 110.70095 A24 110.36524 A25 112.33996 D1 118.64645 D2 -120.64791 D3 175.22488 D4 -175.22488 D5 -54.57697 D6 66.12867 D7 66.4264 D8 175.13203 D9 -66.67062 D10 54.2307 D11 -56.73404 D12 -60.90284 D13 180. D14 -59.09868 D15 59.09868 D16 180. D17 175.13203 D18 -174.92715 D19 -54.22151 D20 66.4264 D21 66.67062 D22 174.92715 D23 -66.4264 D24 54.22151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9202 estimate D2E/DX2 ! ! R2 R(1,6) 1.9202 estimate D2E/DX2 ! ! R3 R(1,10) 1.9126 estimate D2E/DX2 ! ! R4 R(1,14) 1.6465 estimate D2E/DX2 ! ! R5 R(2,3) 1.0949 estimate D2E/DX2 ! ! R6 R(2,4) 1.0952 estimate D2E/DX2 ! ! R7 R(2,5) 1.097 estimate D2E/DX2 ! ! R8 R(6,7) 1.0949 estimate D2E/DX2 ! ! R9 R(6,8) 1.097 estimate D2E/DX2 ! ! R10 R(6,9) 1.0952 estimate D2E/DX2 ! ! R11 R(10,11) 1.0971 estimate D2E/DX2 ! ! R12 R(10,12) 1.0971 estimate D2E/DX2 ! ! R13 R(10,13) 1.0966 estimate D2E/DX2 ! ! R14 R(14,15) 1.6465 estimate D2E/DX2 ! ! R15 R(15,16) 1.9126 estimate D2E/DX2 ! ! R16 R(15,20) 1.9202 estimate D2E/DX2 ! ! R17 R(15,24) 1.9202 estimate D2E/DX2 ! ! R18 R(16,17) 1.0971 estimate D2E/DX2 ! ! R19 R(16,18) 1.0971 estimate D2E/DX2 ! ! R20 R(16,19) 1.0966 estimate D2E/DX2 ! ! R21 R(20,21) 1.0952 estimate D2E/DX2 ! ! R22 R(20,22) 1.097 estimate D2E/DX2 ! ! R23 R(20,23) 1.0949 estimate D2E/DX2 ! ! R24 R(24,25) 1.0952 estimate D2E/DX2 ! ! R25 R(24,26) 1.0949 estimate D2E/DX2 ! ! R26 R(24,27) 1.097 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.7383 estimate D2E/DX2 ! ! A2 A(2,1,10) 104.1952 estimate D2E/DX2 ! ! A3 A(2,1,14) 115.8139 estimate D2E/DX2 ! ! A4 A(6,1,10) 104.1952 estimate D2E/DX2 ! ! A5 A(6,1,14) 115.8139 estimate D2E/DX2 ! ! A6 A(10,1,14) 111.7517 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.3652 estimate D2E/DX2 ! ! A8 A(1,2,4) 110.7009 estimate D2E/DX2 ! ! A9 A(1,2,5) 112.34 estimate D2E/DX2 ! ! A10 A(3,2,4) 107.3018 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.0443 estimate D2E/DX2 ! ! A12 A(4,2,5) 107.9055 estimate D2E/DX2 ! ! A13 A(1,6,7) 110.3652 estimate D2E/DX2 ! ! A14 A(1,6,8) 112.34 estimate D2E/DX2 ! ! A15 A(1,6,9) 110.7009 estimate D2E/DX2 ! ! A16 A(7,6,8) 108.0443 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.3018 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.9055 estimate D2E/DX2 ! ! A19 A(1,10,11) 110.0878 estimate D2E/DX2 ! ! A20 A(1,10,12) 110.0878 estimate D2E/DX2 ! ! A21 A(1,10,13) 112.6174 estimate D2E/DX2 ! ! A22 A(11,10,12) 107.3859 estimate D2E/DX2 ! ! A23 A(11,10,13) 108.2486 estimate D2E/DX2 ! ! A24 A(12,10,13) 108.2486 estimate D2E/DX2 ! ! A25 A(1,14,15) 149.2278 estimate D2E/DX2 ! ! A26 A(14,15,16) 111.7517 estimate D2E/DX2 ! ! A27 A(14,15,20) 115.8139 estimate D2E/DX2 ! ! A28 A(14,15,24) 115.8139 estimate D2E/DX2 ! ! A29 A(16,15,20) 104.1952 estimate D2E/DX2 ! ! A30 A(16,15,24) 104.1952 estimate D2E/DX2 ! ! A31 A(20,15,24) 103.7383 estimate D2E/DX2 ! ! A32 A(15,16,17) 110.0878 estimate D2E/DX2 ! ! A33 A(15,16,18) 110.0878 estimate D2E/DX2 ! ! A34 A(15,16,19) 112.6174 estimate D2E/DX2 ! ! A35 A(17,16,18) 107.3859 estimate D2E/DX2 ! ! A36 A(17,16,19) 108.2486 estimate D2E/DX2 ! ! A37 A(18,16,19) 108.2486 estimate D2E/DX2 ! ! A38 A(15,20,21) 110.7009 estimate D2E/DX2 ! ! A39 A(15,20,22) 112.34 estimate D2E/DX2 ! ! A40 A(15,20,23) 110.3652 estimate D2E/DX2 ! ! A41 A(21,20,22) 107.9055 estimate D2E/DX2 ! ! A42 A(21,20,23) 107.3018 estimate D2E/DX2 ! ! A43 A(22,20,23) 108.0443 estimate D2E/DX2 ! ! A44 A(15,24,25) 110.7009 estimate D2E/DX2 ! ! A45 A(15,24,26) 110.3652 estimate D2E/DX2 ! ! A46 A(15,24,27) 112.34 estimate D2E/DX2 ! ! A47 A(25,24,26) 107.3018 estimate D2E/DX2 ! ! A48 A(25,24,27) 107.9055 estimate D2E/DX2 ! ! A49 A(26,24,27) 108.0443 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 175.2249 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -66.1287 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 54.577 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 66.4264 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -174.9271 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -54.2215 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -56.734 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 61.9124 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -177.382 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -175.2249 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -54.577 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 66.1287 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -66.4264 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 54.2215 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 174.9271 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 56.734 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 177.382 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -61.9124 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 175.132 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -66.6706 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 54.2307 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 66.6706 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -175.132 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -54.2307 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -59.0987 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.0987 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) -60.9028 estimate D2E/DX2 ! ! D29 D(6,1,14,15) 60.9028 estimate D2E/DX2 ! ! D30 D(10,1,14,15) 180.0 estimate D2E/DX2 ! ! D31 D(1,14,15,16) 180.0 estimate D2E/DX2 ! ! D32 D(1,14,15,20) -60.9028 estimate D2E/DX2 ! ! D33 D(1,14,15,24) 60.9028 estimate D2E/DX2 ! ! D34 D(14,15,16,17) -59.0987 estimate D2E/DX2 ! ! D35 D(14,15,16,18) 59.0987 estimate D2E/DX2 ! ! D36 D(14,15,16,19) 180.0 estimate D2E/DX2 ! ! D37 D(20,15,16,17) 175.132 estimate D2E/DX2 ! ! D38 D(20,15,16,18) -66.6706 estimate D2E/DX2 ! ! D39 D(20,15,16,19) 54.2307 estimate D2E/DX2 ! ! D40 D(24,15,16,17) 66.6706 estimate D2E/DX2 ! ! D41 D(24,15,16,18) -175.132 estimate D2E/DX2 ! ! D42 D(24,15,16,19) -54.2307 estimate D2E/DX2 ! ! D43 D(14,15,20,21) 61.9124 estimate D2E/DX2 ! ! D44 D(14,15,20,22) -177.382 estimate D2E/DX2 ! ! D45 D(14,15,20,23) -56.734 estimate D2E/DX2 ! ! D46 D(16,15,20,21) -174.9271 estimate D2E/DX2 ! ! D47 D(16,15,20,22) -54.2215 estimate D2E/DX2 ! ! D48 D(16,15,20,23) 66.4264 estimate D2E/DX2 ! ! D49 D(24,15,20,21) -66.1287 estimate D2E/DX2 ! ! D50 D(24,15,20,22) 54.577 estimate D2E/DX2 ! ! D51 D(24,15,20,23) 175.2249 estimate D2E/DX2 ! ! D52 D(14,15,24,25) -61.9124 estimate D2E/DX2 ! ! D53 D(14,15,24,26) 56.734 estimate D2E/DX2 ! ! D54 D(14,15,24,27) 177.382 estimate D2E/DX2 ! ! D55 D(16,15,24,25) 174.9271 estimate D2E/DX2 ! ! D56 D(16,15,24,26) -66.4264 estimate D2E/DX2 ! ! D57 D(16,15,24,27) 54.2215 estimate D2E/DX2 ! ! D58 D(20,15,24,25) 66.1287 estimate D2E/DX2 ! ! D59 D(20,15,24,26) -175.2249 estimate D2E/DX2 ! ! D60 D(20,15,24,27) -54.577 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 145 maximum allowed number of steps= 162. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.920180 3 1 0 1.026486 0.000000 2.301218 4 1 0 -0.491138 0.899076 2.307317 5 1 0 -0.517233 -0.872926 2.337148 6 6 0 -1.858771 -0.155272 -0.456018 7 1 0 -1.978421 -0.251015 -1.540168 8 1 0 -2.332756 -1.024586 0.016236 9 1 0 -2.409633 0.738815 -0.145230 10 6 0 0.741548 -1.699470 -0.469021 11 1 0 0.706818 -1.838504 -1.556700 12 1 0 1.794805 -1.747619 -0.165849 13 1 0 0.210295 -2.535667 0.001191 14 7 0 0.813017 1.239303 -0.716961 15 14 0 0.993959 2.857026 -0.964212 16 6 0 2.458500 3.235721 -2.134589 17 1 0 3.390077 2.837817 -1.713379 18 1 0 2.302091 2.746932 -3.104230 19 1 0 2.591933 4.310092 -2.309171 20 6 0 -0.499687 3.751265 -1.774428 21 1 0 -1.387231 3.677599 -1.137034 22 1 0 -0.301165 4.815001 -1.954555 23 1 0 -0.748092 3.285432 -2.733677 24 6 0 1.359084 3.906538 0.601770 25 1 0 0.531264 3.837860 1.315513 26 1 0 2.256815 3.536447 1.107710 27 1 0 1.514358 4.966661 0.366358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.920180 0.000000 3 H 2.519777 1.094926 0.000000 4 H 2.524533 1.095185 1.763961 0.000000 5 H 2.547899 1.096992 1.773798 1.772445 0.000000 6 C 1.920180 3.020837 3.993892 3.258542 3.180649 7 H 2.519777 3.993892 4.883516 4.282274 4.189920 8 H 2.547899 3.180649 4.189920 3.512988 2.950552 9 H 2.524533 3.258542 4.282274 3.117899 3.512988 10 C 1.912609 3.024297 3.262455 3.997501 3.184696 11 H 2.510578 3.996046 4.285536 4.884678 4.194365 12 H 2.510578 3.259911 3.119440 4.283350 3.517898 13 H 2.544373 3.186903 3.519361 4.196152 2.958158 14 N 1.646481 3.025125 3.269686 3.311017 3.944446 15 Si 3.174942 4.179745 4.338973 4.091697 5.205307 16 C 4.590271 5.740668 5.674235 5.821581 6.762573 17 H 4.741466 5.722638 5.454975 5.915112 6.741176 18 H 4.741466 6.171705 6.196101 6.364082 7.117622 19 H 5.534191 6.571333 6.502553 6.515544 7.623572 20 C 4.179745 5.288838 5.745614 4.979528 6.187771 21 H 4.091697 4.979528 5.583219 4.515166 5.790864 22 H 5.205307 6.187771 6.561897 5.790864 7.128668 23 H 4.338973 5.745614 6.268441 5.583219 6.561897 24 C 4.179745 4.341238 4.273146 3.921356 5.419905 25 H 4.091697 3.921356 3.993248 3.265797 4.933010 26 H 4.338973 4.273146 3.929965 3.993248 5.352516 27 H 5.205307 5.419905 5.352516 4.933010 6.489387 6 7 8 9 10 6 C 0.000000 7 H 1.094926 0.000000 8 H 1.096992 1.773798 0.000000 9 H 1.095185 1.763961 1.772445 0.000000 10 C 3.024297 3.262455 3.184696 3.997501 0.000000 11 H 3.259911 3.119440 3.517898 4.283350 1.097079 12 H 3.996046 4.285536 4.194365 4.884678 1.097079 13 H 3.186903 3.519361 2.958158 4.196152 1.096610 14 N 3.025125 3.269686 3.944446 3.311017 2.950080 15 Si 4.179745 4.338973 5.205307 4.091697 4.590271 16 C 5.740668 5.674235 6.762573 5.821581 5.484356 17 H 6.171705 6.196101 7.117622 6.364082 5.399084 18 H 5.722638 5.454975 6.741176 5.915112 5.399084 19 H 6.571333 6.502553 7.623572 6.515544 6.551710 20 C 4.341238 4.273146 5.419905 3.921356 5.740668 21 H 3.921356 3.993248 4.933010 3.265797 5.821581 22 H 5.419905 5.352516 6.489387 4.933010 6.762573 23 H 4.273146 3.929965 5.352516 3.993248 5.674235 24 C 5.288838 5.745614 6.187771 4.979528 5.740668 25 H 4.979528 5.583219 5.790864 4.515166 5.821581 26 H 5.745614 6.268441 6.561897 5.583219 5.674235 27 H 6.187771 6.561897 7.128668 5.790864 6.762573 11 12 13 14 15 11 H 0.000000 12 H 1.768175 0.000000 13 H 1.777525 1.777525 0.000000 14 N 3.192074 3.192074 3.889655 0.000000 15 Si 4.741466 4.741466 5.534191 1.646481 0.000000 16 C 5.399084 5.399084 6.551710 2.950080 1.912609 17 H 5.393738 5.095681 6.474959 3.192074 2.510578 18 H 5.095681 5.393738 6.474959 3.192074 2.510578 19 H 6.474959 6.474959 7.607522 3.889655 2.544373 20 C 5.722638 6.171705 6.571333 3.025125 1.920180 21 H 5.915112 6.364082 6.515544 3.311017 2.524533 22 H 6.741176 7.117622 7.623572 3.944446 2.547899 23 H 5.454975 6.196101 6.502553 3.269686 2.519777 24 C 6.171705 5.722638 6.571333 3.025125 1.920180 25 H 6.364082 5.915112 6.515544 3.311017 2.524533 26 H 6.196101 5.454975 6.502553 3.269686 2.519777 27 H 7.117622 6.741176 7.623572 3.944446 2.547899 16 17 18 19 20 16 C 0.000000 17 H 1.097079 0.000000 18 H 1.097079 1.768175 0.000000 19 H 1.096610 1.777525 1.777525 0.000000 20 C 3.024297 3.996046 3.259911 3.186903 0.000000 21 H 3.997501 4.884678 4.283350 4.196152 1.095185 22 H 3.184696 4.194365 3.517898 2.958158 1.096992 23 H 3.262455 4.285536 3.119440 3.519361 1.094926 24 C 3.024297 3.259911 3.996046 3.186903 3.020837 25 H 3.997501 4.283350 4.884678 4.196152 3.258542 26 H 3.262455 3.119440 4.285536 3.519361 3.993892 27 H 3.184696 3.517898 4.194365 2.958158 3.180649 21 22 23 24 25 21 H 0.000000 22 H 1.772445 0.000000 23 H 1.763961 1.773798 0.000000 24 C 3.258542 3.180649 3.993892 0.000000 25 H 3.117899 3.512988 4.282274 1.095185 0.000000 26 H 4.282274 4.189920 4.883516 1.094926 1.763961 27 H 3.512988 2.950552 4.189920 1.096992 1.772445 26 27 26 H 0.000000 27 H 1.773798 0.000000 Stoichiometry C6H18NSi2(1-) Framework group C2V[C2(N),SGV(C2H2Si2),X(C4H16)] Deg. of freedom 21 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 1.587471 0.081714 2 6 0 1.510419 2.170619 -0.950597 3 1 0 2.441758 1.964983 -0.412838 4 1 0 1.558949 1.632899 -1.903452 5 1 0 1.475276 3.244694 -1.170869 6 6 0 -1.510419 2.170619 -0.950597 7 1 0 -2.441758 1.964983 -0.412838 8 1 0 -1.475276 3.244694 -1.170869 9 1 0 -1.558949 1.632899 -1.903452 10 6 0 0.000000 2.742178 1.606419 11 1 0 -0.884087 2.547840 2.226262 12 1 0 0.884087 2.547840 2.226262 13 1 0 0.000000 3.803761 1.331471 14 7 0 0.000000 -0.000000 0.518563 15 14 0 -0.000000 -1.587471 0.081714 16 6 0 -0.000000 -2.742178 1.606419 17 1 0 0.884087 -2.547840 2.226262 18 1 0 -0.884087 -2.547840 2.226262 19 1 0 -0.000000 -3.803761 1.331471 20 6 0 -1.510419 -2.170619 -0.950597 21 1 0 -1.558949 -1.632899 -1.903452 22 1 0 -1.475276 -3.244694 -1.170869 23 1 0 -2.441758 -1.964983 -0.412838 24 6 0 1.510419 -2.170619 -0.950597 25 1 0 1.558949 -1.632899 -1.903452 26 1 0 2.441758 -1.964983 -0.412838 27 1 0 1.475276 -3.244694 -1.170869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6352722 0.6122043 0.6111108 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 121 symmetry adapted cartesian basis functions of A1 symmetry. There are 74 symmetry adapted cartesian basis functions of A2 symmetry. There are 78 symmetry adapted cartesian basis functions of B1 symmetry. There are 112 symmetry adapted cartesian basis functions of B2 symmetry. There are 113 symmetry adapted basis functions of A1 symmetry. There are 72 symmetry adapted basis functions of A2 symmetry. There are 76 symmetry adapted basis functions of B1 symmetry. There are 106 symmetry adapted basis functions of B2 symmetry. 367 basis functions, 550 primitive gaussians, 385 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 649.3351186988 Hartrees. NAtoms= 27 NActive= 27 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 367 RedAO= T EigKep= 2.61D-05 NBF= 113 72 76 106 NBsUse= 367 1.00D-06 EigRej= -1.00D+00 NBFU= 113 72 76 106 ExpMin= 3.31D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (B1) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -873.527758701 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0029 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A2) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -65.91369 -65.91369 -14.04146 -9.99512 -9.99512 Alpha occ. eigenvalues -- -9.99511 -9.99511 -9.99414 -9.99413 -5.08265 Alpha occ. eigenvalues -- -5.08262 -3.44163 -3.44163 -3.44162 -3.44162 Alpha occ. eigenvalues -- -3.44003 -3.44002 -0.59385 -0.56093 -0.53754 Alpha occ. eigenvalues -- -0.52983 -0.52860 -0.52853 -0.52807 -0.32593 Alpha occ. eigenvalues -- -0.27800 -0.27028 -0.26351 -0.26147 -0.25955 Alpha occ. eigenvalues -- -0.25930 -0.25349 -0.24927 -0.24716 -0.24429 Alpha occ. eigenvalues -- -0.24342 -0.23578 -0.23434 -0.17162 -0.15529 Alpha occ. eigenvalues -- -0.15472 -0.14041 -0.13872 -0.05108 -0.04616 Alpha virt. eigenvalues -- 0.09578 0.10480 0.12533 0.12610 0.12865 Alpha virt. eigenvalues -- 0.13174 0.15554 0.15946 0.16194 0.16648 Alpha virt. eigenvalues -- 0.17478 0.17494 0.17936 0.18428 0.18450 Alpha virt. eigenvalues -- 0.19271 0.20050 0.21101 0.21179 0.21510 Alpha virt. eigenvalues -- 0.21606 0.22056 0.22667 0.22942 0.23235 Alpha virt. eigenvalues -- 0.24367 0.24548 0.24887 0.24922 0.25439 Alpha virt. eigenvalues -- 0.26223 0.26345 0.27199 0.27357 0.27628 Alpha virt. eigenvalues -- 0.29190 0.30065 0.30669 0.31353 0.31968 Alpha virt. eigenvalues -- 0.32207 0.32596 0.32655 0.32699 0.33819 Alpha virt. eigenvalues -- 0.34251 0.35152 0.35177 0.35406 0.35595 Alpha virt. eigenvalues -- 0.36489 0.38320 0.39691 0.40345 0.40744 Alpha virt. eigenvalues -- 0.41291 0.41566 0.42045 0.42895 0.44643 Alpha virt. eigenvalues -- 0.45768 0.46814 0.47223 0.47512 0.47956 Alpha virt. eigenvalues -- 0.48692 0.49240 0.50862 0.52497 0.52500 Alpha virt. eigenvalues -- 0.56687 0.59199 0.59917 0.61119 0.61882 Alpha virt. eigenvalues -- 0.63188 0.63235 0.63473 0.64611 0.65041 Alpha virt. eigenvalues -- 0.65231 0.65716 0.66199 0.66310 0.66752 Alpha virt. eigenvalues -- 0.67391 0.67639 0.68234 0.69099 0.73036 Alpha virt. eigenvalues -- 0.73150 0.73708 0.73713 0.76688 0.77462 Alpha virt. eigenvalues -- 0.77538 0.77594 0.77618 0.78298 0.79104 Alpha virt. eigenvalues -- 0.80580 0.81252 0.81324 0.84660 0.85967 Alpha virt. eigenvalues -- 0.86710 0.86821 0.88627 0.88859 0.88917 Alpha virt. eigenvalues -- 0.89127 0.89155 0.89591 0.90185 0.90278 Alpha virt. eigenvalues -- 0.91809 0.92651 0.93904 0.94094 0.95566 Alpha virt. eigenvalues -- 0.96902 0.98930 0.99716 1.00075 1.01222 Alpha virt. eigenvalues -- 1.01234 1.01693 1.06181 1.06903 1.10380 Alpha virt. eigenvalues -- 1.11934 1.12402 1.13701 1.16229 1.19397 Alpha virt. eigenvalues -- 1.19563 1.20407 1.23694 1.24178 1.24206 Alpha virt. eigenvalues -- 1.24778 1.24825 1.27174 1.27381 1.27966 Alpha virt. eigenvalues -- 1.31868 1.32063 1.35239 1.35315 1.37404 Alpha virt. eigenvalues -- 1.40940 1.42635 1.44830 1.45066 1.48198 Alpha virt. eigenvalues -- 1.51414 1.51880 1.55459 1.60241 1.60331 Alpha virt. eigenvalues -- 1.60694 1.60998 1.61604 1.62315 1.63092 Alpha virt. eigenvalues -- 1.64754 1.65710 1.70714 1.71693 1.71892 Alpha virt. eigenvalues -- 1.74892 1.75881 1.79487 1.80425 1.84349 Alpha virt. eigenvalues -- 1.85631 1.86705 1.87087 1.89705 1.90080 Alpha virt. eigenvalues -- 1.90512 1.91048 1.97342 1.99451 1.99793 Alpha virt. eigenvalues -- 2.06705 2.08076 2.08708 2.09126 2.10658 Alpha virt. eigenvalues -- 2.11630 2.13290 2.13832 2.14149 2.15117 Alpha virt. eigenvalues -- 2.23089 2.23202 2.24621 2.25279 2.27225 Alpha virt. eigenvalues -- 2.29076 2.29090 2.31110 2.31355 2.31773 Alpha virt. eigenvalues -- 2.31917 2.36406 2.36836 2.37544 2.38585 Alpha virt. eigenvalues -- 2.38846 2.38953 2.40249 2.41213 2.43206 Alpha virt. eigenvalues -- 2.43472 2.43610 2.44143 2.50279 2.51147 Alpha virt. eigenvalues -- 2.52728 2.53449 2.53752 2.55704 2.55835 Alpha virt. eigenvalues -- 2.58439 2.59545 2.60124 2.60501 2.65247 Alpha virt. eigenvalues -- 2.76908 2.77833 2.81437 2.83092 2.84520 Alpha virt. eigenvalues -- 2.85715 2.87147 2.87978 2.89052 2.89279 Alpha virt. eigenvalues -- 2.89677 2.90942 2.96627 2.98216 3.02671 Alpha virt. eigenvalues -- 3.06350 3.08914 3.13991 3.14045 3.25891 Alpha virt. eigenvalues -- 3.27879 3.28237 3.29155 3.31178 3.31568 Alpha virt. eigenvalues -- 3.34486 3.36038 3.36259 3.36605 3.37222 Alpha virt. eigenvalues -- 3.37316 3.43230 3.45490 3.45663 3.45825 Alpha virt. eigenvalues -- 3.47229 3.51472 3.56804 3.57071 3.57386 Alpha virt. eigenvalues -- 3.59902 3.60003 3.60413 3.62461 3.64264 Alpha virt. eigenvalues -- 3.65448 3.65895 3.66830 3.69960 3.86340 Alpha virt. eigenvalues -- 3.87700 3.91673 3.92085 3.94001 3.94791 Alpha virt. eigenvalues -- 4.18259 4.23074 4.30236 4.30520 4.32153 Alpha virt. eigenvalues -- 4.32208 4.32334 4.32379 4.35119 4.35481 Alpha virt. eigenvalues -- 4.35724 4.35932 4.38349 4.38775 4.52419 Alpha virt. eigenvalues -- 5.20270 5.22392 5.40000 5.56535 5.76092 Alpha virt. eigenvalues -- 6.12127 6.21046 11.72112 11.72727 11.72863 Alpha virt. eigenvalues -- 11.74844 11.89453 11.91265 24.10618 24.12215 Alpha virt. eigenvalues -- 24.12487 24.12780 24.16810 24.19168 35.78485 Alpha virt. eigenvalues -- 141.63341 141.74393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 11.534648 0.175926 -0.015862 -0.022705 -0.007205 0.175926 2 C 0.175926 5.683689 0.378550 0.386000 0.370124 -0.064675 3 H -0.015862 0.378550 0.580680 -0.024096 -0.031798 0.009691 4 H -0.022705 0.386000 -0.024096 0.586817 -0.033442 -0.002150 5 H -0.007205 0.370124 -0.031798 -0.033442 0.618509 -0.004155 6 C 0.175926 -0.064675 0.009691 -0.002150 -0.004155 5.683689 7 H -0.015862 0.009691 -0.000146 -0.000158 -0.000118 0.378550 8 H -0.007205 -0.004155 -0.000118 0.000490 0.001167 0.370124 9 H -0.022705 -0.002150 -0.000158 0.001330 0.000490 0.386000 10 C 0.241273 -0.182795 -0.000559 0.012113 0.002524 -0.182795 11 H -0.006904 0.010654 -0.000141 -0.000138 -0.000148 0.004333 12 H -0.006904 0.004333 0.001394 -0.000217 0.000195 0.010654 13 H -0.015414 -0.000456 0.000174 -0.000185 0.000535 -0.000456 14 N 0.534464 -0.043622 -0.001179 -0.004046 0.001346 -0.043622 15 Si -0.174196 0.022307 -0.002851 0.004126 0.000471 0.022307 16 C 0.030789 -0.016460 0.000082 0.000003 0.000203 -0.016460 17 H -0.004335 0.000408 -0.000009 -0.000003 -0.000000 0.000011 18 H -0.004335 0.000011 0.000001 0.000000 -0.000000 0.000408 19 H 0.000899 0.000321 0.000000 -0.000000 -0.000000 0.000321 20 C 0.022307 0.008969 0.000335 -0.000209 -0.000436 0.000080 21 H 0.004126 -0.000209 -0.000002 0.000000 0.000005 -0.004371 22 H 0.000471 -0.000436 0.000001 0.000005 0.000000 0.000227 23 H -0.002851 0.000335 0.000001 -0.000002 0.000001 0.000797 24 C 0.022307 0.000080 0.000797 -0.004371 0.000227 0.008969 25 H 0.004126 -0.004371 0.000057 0.000590 -0.000012 -0.000209 26 H -0.002851 0.000797 -0.000046 0.000057 -0.000009 0.000335 27 H 0.000471 0.000227 -0.000009 -0.000012 0.000000 -0.000436 7 8 9 10 11 12 1 Si -0.015862 -0.007205 -0.022705 0.241273 -0.006904 -0.006904 2 C 0.009691 -0.004155 -0.002150 -0.182795 0.010654 0.004333 3 H -0.000146 -0.000118 -0.000158 -0.000559 -0.000141 0.001394 4 H -0.000158 0.000490 0.001330 0.012113 -0.000138 -0.000217 5 H -0.000118 0.001167 0.000490 0.002524 -0.000148 0.000195 6 C 0.378550 0.370124 0.386000 -0.182795 0.004333 0.010654 7 H 0.580680 -0.031798 -0.024096 -0.000559 0.001394 -0.000141 8 H -0.031798 0.618509 -0.033442 0.002524 0.000195 -0.000148 9 H -0.024096 -0.033442 0.586817 0.012113 -0.000217 -0.000138 10 C -0.000559 0.002524 0.012113 5.739571 0.372537 0.372537 11 H 0.001394 0.000195 -0.000217 0.372537 0.584646 -0.022902 12 H -0.000141 -0.000148 -0.000138 0.372537 -0.022902 0.584646 13 H 0.000174 0.000535 -0.000185 0.368726 -0.031835 -0.031835 14 N -0.001179 0.001346 -0.004046 -0.100627 -0.006988 -0.006988 15 Si -0.002851 0.000471 0.004126 0.030789 -0.004335 -0.004335 16 C 0.000082 0.000203 0.000003 0.018386 0.000007 0.000007 17 H 0.000001 -0.000000 0.000000 0.000007 -0.000001 -0.000006 18 H -0.000009 -0.000000 -0.000003 0.000007 -0.000006 -0.000001 19 H 0.000000 -0.000000 -0.000000 -0.000264 0.000000 0.000000 20 C 0.000797 0.000227 -0.004371 -0.016460 0.000408 0.000011 21 H 0.000057 -0.000012 0.000590 0.000003 -0.000003 0.000000 22 H -0.000009 0.000000 -0.000012 0.000203 -0.000000 -0.000000 23 H -0.000046 -0.000009 0.000057 0.000082 -0.000009 0.000001 24 C 0.000335 -0.000436 -0.000209 -0.016460 0.000011 0.000408 25 H -0.000002 0.000005 0.000000 0.000003 0.000000 -0.000003 26 H 0.000001 0.000001 -0.000002 0.000082 0.000001 -0.000009 27 H 0.000001 0.000000 0.000005 0.000203 -0.000000 -0.000000 13 14 15 16 17 18 1 Si -0.015414 0.534464 -0.174196 0.030789 -0.004335 -0.004335 2 C -0.000456 -0.043622 0.022307 -0.016460 0.000408 0.000011 3 H 0.000174 -0.001179 -0.002851 0.000082 -0.000009 0.000001 4 H -0.000185 -0.004046 0.004126 0.000003 -0.000003 0.000000 5 H 0.000535 0.001346 0.000471 0.000203 -0.000000 -0.000000 6 C -0.000456 -0.043622 0.022307 -0.016460 0.000011 0.000408 7 H 0.000174 -0.001179 -0.002851 0.000082 0.000001 -0.000009 8 H 0.000535 0.001346 0.000471 0.000203 -0.000000 -0.000000 9 H -0.000185 -0.004046 0.004126 0.000003 0.000000 -0.000003 10 C 0.368726 -0.100627 0.030789 0.018386 0.000007 0.000007 11 H -0.031835 -0.006988 -0.004335 0.000007 -0.000001 -0.000006 12 H -0.031835 -0.006988 -0.004335 0.000007 -0.000006 -0.000001 13 H 0.615495 0.011438 0.000899 -0.000264 0.000000 0.000000 14 N 0.011438 7.881429 0.534464 -0.100627 -0.006988 -0.006988 15 Si 0.000899 0.534464 11.534648 0.241273 -0.006904 -0.006904 16 C -0.000264 -0.100627 0.241273 5.739571 0.372537 0.372537 17 H 0.000000 -0.006988 -0.006904 0.372537 0.584646 -0.022902 18 H 0.000000 -0.006988 -0.006904 0.372537 -0.022902 0.584646 19 H 0.000000 0.011438 -0.015414 0.368726 -0.031835 -0.031835 20 C 0.000321 -0.043622 0.175926 -0.182795 0.010654 0.004333 21 H -0.000000 -0.004046 -0.022705 0.012113 -0.000138 -0.000217 22 H -0.000000 0.001346 -0.007205 0.002524 -0.000148 0.000195 23 H 0.000000 -0.001179 -0.015862 -0.000559 -0.000141 0.001394 24 C 0.000321 -0.043622 0.175926 -0.182795 0.004333 0.010654 25 H -0.000000 -0.004046 -0.022705 0.012113 -0.000217 -0.000138 26 H 0.000000 -0.001179 -0.015862 -0.000559 0.001394 -0.000141 27 H -0.000000 0.001346 -0.007205 0.002524 0.000195 -0.000148 19 20 21 22 23 24 1 Si 0.000899 0.022307 0.004126 0.000471 -0.002851 0.022307 2 C 0.000321 0.008969 -0.000209 -0.000436 0.000335 0.000080 3 H 0.000000 0.000335 -0.000002 0.000001 0.000001 0.000797 4 H -0.000000 -0.000209 0.000000 0.000005 -0.000002 -0.004371 5 H -0.000000 -0.000436 0.000005 0.000000 0.000001 0.000227 6 C 0.000321 0.000080 -0.004371 0.000227 0.000797 0.008969 7 H 0.000000 0.000797 0.000057 -0.000009 -0.000046 0.000335 8 H -0.000000 0.000227 -0.000012 0.000000 -0.000009 -0.000436 9 H -0.000000 -0.004371 0.000590 -0.000012 0.000057 -0.000209 10 C -0.000264 -0.016460 0.000003 0.000203 0.000082 -0.016460 11 H 0.000000 0.000408 -0.000003 -0.000000 -0.000009 0.000011 12 H 0.000000 0.000011 0.000000 -0.000000 0.000001 0.000408 13 H 0.000000 0.000321 -0.000000 -0.000000 0.000000 0.000321 14 N 0.011438 -0.043622 -0.004046 0.001346 -0.001179 -0.043622 15 Si -0.015414 0.175926 -0.022705 -0.007205 -0.015862 0.175926 16 C 0.368726 -0.182795 0.012113 0.002524 -0.000559 -0.182795 17 H -0.031835 0.010654 -0.000138 -0.000148 -0.000141 0.004333 18 H -0.031835 0.004333 -0.000217 0.000195 0.001394 0.010654 19 H 0.615495 -0.000456 -0.000185 0.000535 0.000174 -0.000456 20 C -0.000456 5.683689 0.386000 0.370124 0.378550 -0.064675 21 H -0.000185 0.386000 0.586817 -0.033442 -0.024096 -0.002150 22 H 0.000535 0.370124 -0.033442 0.618509 -0.031798 -0.004155 23 H 0.000174 0.378550 -0.024096 -0.031798 0.580680 0.009691 24 C -0.000456 -0.064675 -0.002150 -0.004155 0.009691 5.683689 25 H -0.000185 -0.002150 0.001330 0.000490 -0.000158 0.386000 26 H 0.000174 0.009691 -0.000158 -0.000118 -0.000146 0.378550 27 H 0.000535 -0.004155 0.000490 0.001167 -0.000118 0.370124 25 26 27 1 Si 0.004126 -0.002851 0.000471 2 C -0.004371 0.000797 0.000227 3 H 0.000057 -0.000046 -0.000009 4 H 0.000590 0.000057 -0.000012 5 H -0.000012 -0.000009 0.000000 6 C -0.000209 0.000335 -0.000436 7 H -0.000002 0.000001 0.000001 8 H 0.000005 0.000001 0.000000 9 H 0.000000 -0.000002 0.000005 10 C 0.000003 0.000082 0.000203 11 H 0.000000 0.000001 -0.000000 12 H -0.000003 -0.000009 -0.000000 13 H -0.000000 0.000000 -0.000000 14 N -0.004046 -0.001179 0.001346 15 Si -0.022705 -0.015862 -0.007205 16 C 0.012113 -0.000559 0.002524 17 H -0.000217 0.001394 0.000195 18 H -0.000138 -0.000141 -0.000148 19 H -0.000185 0.000174 0.000535 20 C -0.002150 0.009691 -0.004155 21 H 0.001330 -0.000158 0.000490 22 H 0.000490 -0.000118 0.001167 23 H -0.000158 -0.000146 -0.000118 24 C 0.386000 0.378550 0.370124 25 H 0.586817 -0.024096 -0.033442 26 H -0.024096 0.580680 -0.031798 27 H -0.033442 -0.031798 0.618509 Mulliken charges: 1 1 Si 1.561603 2 C -0.733096 3 H 0.105210 4 H 0.100200 5 H 0.081527 6 C -0.733096 7 H 0.105210 8 H 0.081527 9 H 0.100200 10 C -0.673164 11 H 0.099440 12 H 0.099440 13 H 0.082009 14 N -1.554020 15 Si 1.561603 16 C -0.673164 17 H 0.099440 18 H 0.099440 19 H 0.082009 20 C -0.733096 21 H 0.100200 22 H 0.081527 23 H 0.105210 24 C -0.733096 25 H 0.100200 26 H 0.105210 27 H 0.081527 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 1.561603 2 C -0.446159 6 C -0.446159 10 C -0.392275 14 N -1.554020 15 Si 1.561603 16 C -0.392275 20 C -0.446159 24 C -0.446159 Electronic spatial extent (au): = 2338.8928 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.9949 Tot= 0.9949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.3000 YY= -104.1228 ZZ= -90.2059 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2429 YY= -9.5799 ZZ= 4.3370 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -9.1087 XYY= -0.0000 XXY= -0.0000 XXZ= 17.7233 XZZ= 0.0000 YZZ= -0.0000 YYZ= -6.9468 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -720.2024 YYYY= -2483.6065 ZZZZ= -706.7065 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -564.2922 XXZZ= -244.0079 YYZZ= -588.3576 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.493351186988D+02 E-N=-3.375639857275D+03 KE= 8.709821740481D+02 Symmetry A1 KE= 3.903234208927D+02 Symmetry A2 KE= 6.742136619925D+01 Symmetry B1 KE= 7.008953506218D+01 Symmetry B2 KE= 3.431478518940D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000855975 -0.001236778 0.000750400 2 6 0.000159713 0.000265129 -0.000182537 3 1 0.000011409 0.000005053 0.000042006 4 1 -0.000001783 0.000007940 0.000057264 5 1 0.000021695 0.000018217 -0.000093017 6 6 0.000198703 0.000268386 -0.000132694 7 1 -0.000038212 0.000000908 -0.000021429 8 1 0.000094157 0.000024270 -0.000000384 9 1 -0.000056368 0.000003381 -0.000012516 10 6 0.001157961 0.000172881 -0.000917107 11 1 0.000160877 -0.000042256 0.001395213 12 1 -0.001308863 -0.000165031 -0.000483660 13 1 0.000146101 -0.000006268 -0.000113877 14 7 0.000120110 -0.000071909 -0.000089257 15 14 0.000151340 0.001658640 -0.000226769 16 6 0.000659185 -0.001260798 -0.000433258 17 1 -0.001051288 0.000575341 -0.000733527 18 1 0.000418452 0.000698116 0.001145346 19 1 0.000099340 -0.000140677 -0.000068516 20 6 -0.000016696 -0.000350753 0.000076258 21 1 -0.000049604 0.000022824 -0.000019078 22 1 0.000061953 -0.000068296 0.000030856 23 1 -0.000035308 0.000009255 -0.000024246 24 6 -0.000055685 -0.000354010 0.000026414 25 1 0.000004982 0.000027384 0.000050702 26 1 0.000014313 0.000013400 0.000039189 27 1 -0.000010509 -0.000074349 -0.000061777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658640 RMS 0.000479754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001382996 RMS 0.000279654 Search for a local minimum. Step number 1 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00501 0.00501 0.00501 0.00501 0.00601 Eigenvalues --- 0.00601 0.03724 0.03724 0.05399 0.05399 Eigenvalues --- 0.05467 0.05467 0.05467 0.05467 0.05527 Eigenvalues --- 0.05527 0.05706 0.05706 0.05706 0.05706 Eigenvalues --- 0.05851 0.05851 0.05957 0.05957 0.07055 Eigenvalues --- 0.07055 0.15223 0.15223 0.15556 0.15556 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18548 0.18548 Eigenvalues --- 0.18548 0.18548 0.18931 0.18931 0.25000 Eigenvalues --- 0.34007 0.34007 0.34007 0.34007 0.34017 Eigenvalues --- 0.34017 0.34017 0.34017 0.34060 0.34060 Eigenvalues --- 0.34220 0.34220 0.34220 0.34220 0.34249 Eigenvalues --- 0.34249 0.34249 0.34249 0.43187 0.43187 RFO step: Lambda=-3.96306048D-05 EMin= 5.00777158D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00319567 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 ClnCor: largest displacement from symmetrization is 1.58D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62861 -0.00018 0.00000 -0.00095 -0.00095 3.62766 R2 3.62861 -0.00018 0.00000 -0.00095 -0.00095 3.62766 R3 3.61431 0.00013 0.00000 0.00067 0.00067 3.61497 R4 3.11140 0.00079 0.00000 0.00184 0.00184 3.11324 R5 2.06911 0.00003 0.00000 0.00007 0.00007 2.06918 R6 2.06960 0.00003 0.00000 0.00008 0.00008 2.06968 R7 2.07301 -0.00006 0.00000 -0.00018 -0.00018 2.07284 R8 2.06911 0.00003 0.00000 0.00007 0.00007 2.06918 R9 2.07301 -0.00006 0.00000 -0.00018 -0.00018 2.07284 R10 2.06960 0.00003 0.00000 0.00008 0.00008 2.06968 R11 2.07318 -0.00138 0.00000 -0.00407 -0.00407 2.06911 R12 2.07318 -0.00138 0.00000 -0.00407 -0.00407 2.06911 R13 2.07229 -0.00011 0.00000 -0.00034 -0.00034 2.07196 R14 3.11140 0.00079 0.00000 0.00184 0.00184 3.11324 R15 3.61431 0.00013 0.00000 0.00067 0.00067 3.61497 R16 3.62861 -0.00018 0.00000 -0.00095 -0.00095 3.62766 R17 3.62861 -0.00018 0.00000 -0.00095 -0.00095 3.62766 R18 2.07318 -0.00138 0.00000 -0.00407 -0.00407 2.06911 R19 2.07318 -0.00138 0.00000 -0.00407 -0.00407 2.06911 R20 2.07229 -0.00011 0.00000 -0.00034 -0.00034 2.07196 R21 2.06960 0.00003 0.00000 0.00008 0.00008 2.06968 R22 2.07301 -0.00006 0.00000 -0.00018 -0.00018 2.07284 R23 2.06911 0.00003 0.00000 0.00007 0.00007 2.06918 R24 2.06960 0.00003 0.00000 0.00008 0.00008 2.06968 R25 2.06911 0.00003 0.00000 0.00007 0.00007 2.06918 R26 2.07301 -0.00006 0.00000 -0.00018 -0.00018 2.07284 A1 1.81057 0.00022 0.00000 0.00181 0.00180 1.81238 A2 1.81855 0.00005 0.00000 0.00136 0.00136 1.81991 A3 2.02133 -0.00017 0.00000 -0.00206 -0.00206 2.01928 A4 1.81855 0.00005 0.00000 0.00136 0.00136 1.81991 A5 2.02133 -0.00017 0.00000 -0.00206 -0.00206 2.01928 A6 1.95043 0.00007 0.00000 0.00025 0.00026 1.95069 A7 1.92624 0.00006 0.00000 0.00040 0.00040 1.92664 A8 1.93210 0.00009 0.00000 0.00064 0.00064 1.93274 A9 1.96070 -0.00014 0.00000 -0.00097 -0.00097 1.95973 A10 1.87277 -0.00005 0.00000 -0.00008 -0.00008 1.87269 A11 1.88573 0.00002 0.00000 -0.00003 -0.00003 1.88570 A12 1.88331 0.00002 0.00000 0.00005 0.00005 1.88335 A13 1.92624 0.00006 0.00000 0.00040 0.00040 1.92664 A14 1.96070 -0.00014 0.00000 -0.00097 -0.00097 1.95973 A15 1.93210 0.00009 0.00000 0.00064 0.00064 1.93274 A16 1.88573 0.00002 0.00000 -0.00003 -0.00003 1.88570 A17 1.87277 -0.00005 0.00000 -0.00008 -0.00008 1.87269 A18 1.88331 0.00002 0.00000 0.00005 0.00005 1.88335 A19 1.92139 0.00027 0.00000 0.00174 0.00174 1.92313 A20 1.92139 0.00027 0.00000 0.00174 0.00174 1.92313 A21 1.96554 0.00009 0.00000 0.00048 0.00048 1.96602 A22 1.87424 -0.00026 0.00000 -0.00149 -0.00149 1.87274 A23 1.88929 -0.00020 0.00000 -0.00133 -0.00133 1.88797 A24 1.88929 -0.00020 0.00000 -0.00133 -0.00133 1.88797 A25 2.60452 -0.00018 0.00000 -0.00072 -0.00072 2.60380 A26 1.95043 0.00007 0.00000 0.00025 0.00026 1.95069 A27 2.02133 -0.00017 0.00000 -0.00206 -0.00206 2.01928 A28 2.02133 -0.00017 0.00000 -0.00206 -0.00206 2.01928 A29 1.81855 0.00005 0.00000 0.00136 0.00136 1.81991 A30 1.81855 0.00005 0.00000 0.00136 0.00136 1.81991 A31 1.81057 0.00022 0.00000 0.00181 0.00180 1.81238 A32 1.92139 0.00027 0.00000 0.00174 0.00174 1.92313 A33 1.92139 0.00027 0.00000 0.00174 0.00174 1.92313 A34 1.96554 0.00009 0.00000 0.00048 0.00048 1.96602 A35 1.87424 -0.00026 0.00000 -0.00149 -0.00149 1.87274 A36 1.88929 -0.00020 0.00000 -0.00133 -0.00133 1.88797 A37 1.88929 -0.00020 0.00000 -0.00133 -0.00133 1.88797 A38 1.93210 0.00009 0.00000 0.00064 0.00064 1.93274 A39 1.96070 -0.00014 0.00000 -0.00097 -0.00097 1.95973 A40 1.92624 0.00006 0.00000 0.00040 0.00040 1.92664 A41 1.88331 0.00002 0.00000 0.00005 0.00005 1.88335 A42 1.87277 -0.00005 0.00000 -0.00008 -0.00008 1.87269 A43 1.88573 0.00002 0.00000 -0.00003 -0.00003 1.88570 A44 1.93210 0.00009 0.00000 0.00064 0.00064 1.93274 A45 1.92624 0.00006 0.00000 0.00040 0.00040 1.92664 A46 1.96070 -0.00014 0.00000 -0.00097 -0.00097 1.95973 A47 1.87277 -0.00005 0.00000 -0.00008 -0.00008 1.87269 A48 1.88331 0.00002 0.00000 0.00005 0.00005 1.88335 A49 1.88573 0.00002 0.00000 -0.00003 -0.00003 1.88570 D1 3.05825 0.00009 0.00000 0.00194 0.00194 3.06019 D2 -1.15416 0.00012 0.00000 0.00250 0.00250 -1.15166 D3 0.95255 0.00011 0.00000 0.00235 0.00235 0.95489 D4 1.15936 -0.00006 0.00000 -0.00065 -0.00065 1.15871 D5 -3.05305 -0.00003 0.00000 -0.00009 -0.00009 -3.05314 D6 -0.94634 -0.00004 0.00000 -0.00024 -0.00024 -0.94659 D7 -0.99020 -0.00008 0.00000 -0.00071 -0.00071 -0.99091 D8 1.08058 -0.00005 0.00000 -0.00015 -0.00015 1.08043 D9 -3.09590 -0.00006 0.00000 -0.00031 -0.00031 -3.09620 D10 -3.05825 -0.00009 0.00000 -0.00194 -0.00194 -3.06019 D11 -0.95255 -0.00011 0.00000 -0.00235 -0.00235 -0.95489 D12 1.15416 -0.00012 0.00000 -0.00250 -0.00250 1.15166 D13 -1.15936 0.00006 0.00000 0.00065 0.00065 -1.15871 D14 0.94634 0.00004 0.00000 0.00024 0.00024 0.94659 D15 3.05305 0.00003 0.00000 0.00009 0.00009 3.05314 D16 0.99020 0.00008 0.00000 0.00071 0.00071 0.99091 D17 3.09590 0.00006 0.00000 0.00031 0.00031 3.09620 D18 -1.08058 0.00005 0.00000 0.00015 0.00015 -1.08043 D19 3.05663 0.00013 0.00000 0.00132 0.00132 3.05795 D20 -1.16362 0.00014 0.00000 0.00161 0.00161 -1.16201 D21 0.94650 0.00014 0.00000 0.00146 0.00146 0.94797 D22 1.16362 -0.00014 0.00000 -0.00161 -0.00161 1.16201 D23 -3.05663 -0.00013 0.00000 -0.00132 -0.00132 -3.05795 D24 -0.94650 -0.00014 0.00000 -0.00146 -0.00146 -0.94797 D25 -1.03147 -0.00001 0.00000 -0.00015 -0.00015 -1.03161 D26 1.03147 0.00001 0.00000 0.00015 0.00015 1.03161 D27 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D28 -1.06296 -0.00000 0.00000 0.00051 0.00051 -1.06244 D29 1.06296 0.00000 0.00000 -0.00051 -0.00051 1.06244 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D32 -1.06296 -0.00000 0.00000 0.00051 0.00051 -1.06244 D33 1.06296 0.00000 0.00000 -0.00051 -0.00051 1.06244 D34 -1.03147 -0.00001 0.00000 -0.00015 -0.00015 -1.03161 D35 1.03147 0.00001 0.00000 0.00015 0.00015 1.03161 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.05663 0.00013 0.00000 0.00132 0.00132 3.05795 D38 -1.16362 0.00014 0.00000 0.00161 0.00161 -1.16201 D39 0.94650 0.00014 0.00000 0.00146 0.00146 0.94797 D40 1.16362 -0.00014 0.00000 -0.00161 -0.00161 1.16201 D41 -3.05663 -0.00013 0.00000 -0.00132 -0.00132 -3.05795 D42 -0.94650 -0.00014 0.00000 -0.00146 -0.00146 -0.94797 D43 1.08058 -0.00005 0.00000 -0.00015 -0.00015 1.08043 D44 -3.09590 -0.00006 0.00000 -0.00031 -0.00031 -3.09620 D45 -0.99020 -0.00008 0.00000 -0.00071 -0.00071 -0.99091 D46 -3.05305 -0.00003 0.00000 -0.00009 -0.00009 -3.05314 D47 -0.94634 -0.00004 0.00000 -0.00024 -0.00024 -0.94659 D48 1.15936 -0.00006 0.00000 -0.00065 -0.00065 1.15871 D49 -1.15416 0.00012 0.00000 0.00250 0.00250 -1.15166 D50 0.95255 0.00011 0.00000 0.00235 0.00235 0.95489 D51 3.05825 0.00009 0.00000 0.00194 0.00194 3.06019 D52 -1.08058 0.00005 0.00000 0.00015 0.00015 -1.08043 D53 0.99020 0.00008 0.00000 0.00071 0.00071 0.99091 D54 3.09590 0.00006 0.00000 0.00031 0.00031 3.09620 D55 3.05305 0.00003 0.00000 0.00009 0.00009 3.05314 D56 -1.15936 0.00006 0.00000 0.00065 0.00065 -1.15871 D57 0.94634 0.00004 0.00000 0.00024 0.00024 0.94659 D58 1.15416 -0.00012 0.00000 -0.00250 -0.00250 1.15166 D59 -3.05825 -0.00009 0.00000 -0.00194 -0.00194 -3.06019 D60 -0.95255 -0.00011 0.00000 -0.00235 -0.00235 -0.95489 Item Value Threshold Converged? Maximum Force 0.001383 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.008531 0.001800 NO RMS Displacement 0.003196 0.001200 NO Predicted change in Energy=-1.982210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000094 -0.000905 -0.000014 2 6 0 0.001484 0.003305 1.919658 3 1 0 1.028128 0.003348 2.300381 4 1 0 -0.489086 0.903150 2.305851 5 1 0 -0.515928 -0.868791 2.337892 6 6 0 -1.858114 -0.152036 -0.457598 7 1 0 -1.977425 -0.247721 -1.541830 8 1 0 -2.333421 -1.020615 0.014462 9 1 0 -2.407972 0.742856 -0.147197 10 6 0 0.740972 -1.701223 -0.468455 11 1 0 0.706947 -1.842150 -1.553742 12 1 0 1.792204 -1.751493 -0.166382 13 1 0 0.209713 -2.537189 0.001745 14 7 0 0.813954 1.238742 -0.717657 15 14 0 0.994541 2.857526 -0.964700 16 6 0 2.459132 3.237441 -2.135195 17 1 0 3.390068 2.841391 -1.716425 18 1 0 2.304811 2.750734 -3.103786 19 1 0 2.592428 4.311665 -2.309661 20 6 0 -0.501283 3.748027 -1.773822 21 1 0 -1.388547 3.673084 -1.136114 22 1 0 -0.304275 4.811947 -1.953958 23 1 0 -0.749463 3.281921 -2.733041 24 6 0 1.358315 3.903368 0.603433 25 1 0 0.530340 3.833379 1.316934 26 1 0 2.256090 3.532990 1.109170 27 1 0 1.513219 4.963771 0.369473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.919677 0.000000 3 H 2.519661 1.094965 0.000000 4 H 2.524604 1.095228 1.763976 0.000000 5 H 2.546627 1.096898 1.773737 1.772434 0.000000 6 C 1.919677 3.022181 3.995121 3.259494 3.182761 7 H 2.519661 3.995121 4.884564 4.283025 4.192129 8 H 2.546627 3.182761 4.192129 3.514670 2.953754 9 H 2.524604 3.259494 4.283025 3.118536 3.514670 10 C 1.912961 3.025780 3.264120 3.999072 3.185644 11 H 2.510756 3.995985 4.285241 4.885041 4.193766 12 H 2.510756 3.261527 3.122211 4.285248 3.518242 13 H 2.544933 3.189962 3.522480 4.199185 2.961029 14 N 1.647454 3.023548 3.268123 3.309401 3.942926 15 Si 3.176503 4.177590 4.336844 4.088672 5.203275 16 C 4.592684 5.739469 5.672871 5.819261 6.761703 17 H 4.745170 5.723490 5.456004 5.914670 6.742384 18 H 4.745170 6.171602 6.195407 6.362672 7.118243 19 H 5.536508 6.569787 6.500855 6.512807 7.622254 20 C 4.177590 5.283702 5.741154 4.973651 6.182347 21 H 4.088672 4.973651 5.578242 4.508735 5.784359 22 H 5.203275 6.182347 6.557234 5.784359 7.122889 23 H 4.336844 5.741154 6.264520 5.578242 6.557234 24 C 4.177590 4.334043 4.266007 3.913109 5.412452 25 H 4.088672 3.913109 3.985485 3.256290 4.924168 26 H 4.336844 4.266007 3.922403 3.985485 5.345046 27 H 5.203275 5.412452 5.345046 4.924168 6.481580 6 7 8 9 10 6 C 0.000000 7 H 1.094965 0.000000 8 H 1.096898 1.773737 0.000000 9 H 1.095228 1.763976 1.772434 0.000000 10 C 3.025780 3.264120 3.185644 3.999072 0.000000 11 H 3.261527 3.122211 3.518242 4.285248 1.094927 12 H 3.995985 4.285241 4.193766 4.885041 1.094927 13 H 3.189962 3.522480 2.961029 4.199185 1.096432 14 N 3.023548 3.268123 3.942926 3.309401 2.951410 15 Si 4.177590 4.336844 5.203275 4.088672 4.592684 16 C 5.739469 5.672871 6.761703 5.819261 5.488215 17 H 6.171602 6.195407 7.118243 6.362672 5.404672 18 H 5.723490 5.456004 6.742384 5.914670 5.404672 19 H 6.569787 6.500855 7.622254 6.512807 6.555361 20 C 4.334043 4.266007 5.412452 3.913109 5.739469 21 H 3.913109 3.985485 4.924168 3.256290 5.819261 22 H 5.412452 5.345046 6.481580 4.924168 6.761703 23 H 4.266007 3.922403 5.345046 3.985485 5.672871 24 C 5.283702 5.741154 6.182347 4.973651 5.739469 25 H 4.973651 5.578242 5.784359 4.508735 5.819261 26 H 5.741154 6.264520 6.557234 5.578242 5.672871 27 H 6.182347 6.557234 7.122889 5.784359 6.761703 11 12 13 14 15 11 H 0.000000 12 H 1.763738 0.000000 13 H 1.774785 1.774785 0.000000 14 N 3.194117 3.194117 3.891054 0.000000 15 Si 4.745170 4.745170 5.536508 1.647454 0.000000 16 C 5.404672 5.404672 6.555361 2.951410 1.912961 17 H 5.400107 5.103958 6.480424 3.194117 2.510756 18 H 5.103958 5.400107 6.480424 3.194117 2.510756 19 H 6.480424 6.480424 7.610961 3.891054 2.544933 20 C 5.723490 6.171602 6.569787 3.023548 1.919677 21 H 5.914670 6.362672 6.512807 3.309401 2.524604 22 H 6.742384 7.118243 7.622254 3.942926 2.546627 23 H 5.456004 6.195407 6.500855 3.268123 2.519661 24 C 6.171602 5.723490 6.569787 3.023548 1.919677 25 H 6.362672 5.914670 6.512807 3.309401 2.524604 26 H 6.195407 5.456004 6.500855 3.268123 2.519661 27 H 7.118243 6.742384 7.622254 3.942926 2.546627 16 17 18 19 20 16 C 0.000000 17 H 1.094927 0.000000 18 H 1.094927 1.763738 0.000000 19 H 1.096432 1.774785 1.774785 0.000000 20 C 3.025780 3.995985 3.261527 3.189962 0.000000 21 H 3.999072 4.885041 4.285248 4.199185 1.095228 22 H 3.185644 4.193766 3.518242 2.961029 1.096898 23 H 3.264120 4.285241 3.122211 3.522480 1.094965 24 C 3.025780 3.261527 3.995985 3.189962 3.022181 25 H 3.999072 4.285248 4.885041 4.199185 3.259494 26 H 3.264120 3.122211 4.285241 3.522480 3.995121 27 H 3.185644 3.518242 4.193766 2.961029 3.182761 21 22 23 24 25 21 H 0.000000 22 H 1.772434 0.000000 23 H 1.763976 1.773737 0.000000 24 C 3.259494 3.182761 3.995121 0.000000 25 H 3.118536 3.514670 4.283025 1.095228 0.000000 26 H 4.283025 4.192129 4.884564 1.094965 1.763976 27 H 3.514670 2.953754 4.192129 1.096898 1.772434 26 27 26 H 0.000000 27 H 1.773737 0.000000 Stoichiometry C6H18NSi2(1-) Framework group C2V[C2(N),SGV(C2H2Si2),X(C4H16)] Deg. of freedom 21 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.000000 1.588252 0.081971 2 6 0 1.511091 2.167022 -0.950885 3 1 0 2.442282 1.961201 -0.412861 4 1 0 1.559268 1.628145 -1.903153 5 1 0 1.476877 3.240790 -1.172327 6 6 0 -1.511091 2.167022 -0.950885 7 1 0 -2.442282 1.961201 -0.412861 8 1 0 -1.476877 3.240790 -1.172327 9 1 0 -1.559268 1.628145 -1.903153 10 6 0 -0.000000 2.744107 1.606247 11 1 0 -0.881869 2.551979 2.226133 12 1 0 0.881869 2.551979 2.226133 13 1 0 -0.000000 3.805481 1.331201 14 7 0 0.000000 -0.000000 0.519647 15 14 0 0.000000 -1.588252 0.081971 16 6 0 0.000000 -2.744107 1.606247 17 1 0 0.881869 -2.551979 2.226133 18 1 0 -0.881869 -2.551979 2.226133 19 1 0 0.000000 -3.805481 1.331201 20 6 0 -1.511091 -2.167022 -0.950885 21 1 0 -1.559268 -1.628145 -1.903153 22 1 0 -1.476877 -3.240790 -1.172327 23 1 0 -2.442282 -1.961201 -0.412861 24 6 0 1.511091 -2.167022 -0.950885 25 1 0 1.559268 -1.628145 -1.903153 26 1 0 2.442282 -1.961201 -0.412861 27 1 0 1.476877 -3.240790 -1.172327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6344708 0.6125254 0.6113726 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 121 symmetry adapted cartesian basis functions of A1 symmetry. There are 74 symmetry adapted cartesian basis functions of A2 symmetry. There are 78 symmetry adapted cartesian basis functions of B1 symmetry. There are 112 symmetry adapted cartesian basis functions of B2 symmetry. There are 113 symmetry adapted basis functions of A1 symmetry. There are 72 symmetry adapted basis functions of A2 symmetry. There are 76 symmetry adapted basis functions of B1 symmetry. There are 106 symmetry adapted basis functions of B2 symmetry. 367 basis functions, 550 primitive gaussians, 385 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 649.3669111423 Hartrees. NAtoms= 27 NActive= 27 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 367 RedAO= T EigKep= 2.60D-05 NBF= 113 72 76 106 NBsUse= 367 1.00D-06 EigRej= -1.00D+00 NBFU= 113 72 76 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199547/Gau-595448.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A2) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -873.527780491 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000259918 -0.000308765 0.000223496 2 6 0.000084820 0.000107658 -0.000079492 3 1 -0.000015866 -0.000005431 -0.000016203 4 1 0.000004715 -0.000023528 -0.000014412 5 1 -0.000012237 -0.000035705 0.000033250 6 6 0.000090732 0.000108152 -0.000071934 7 1 0.000012176 -0.000003088 0.000019645 8 1 -0.000032899 -0.000037431 0.000006837 9 1 0.000016584 -0.000022537 0.000000761 10 6 0.000080684 0.000242914 -0.000078988 11 1 -0.000019928 -0.000043085 0.000031130 12 1 -0.000032247 -0.000044114 0.000015381 13 1 -0.000026874 -0.000071021 0.000025663 14 7 0.000104200 -0.000062384 -0.000077433 15 14 0.000007496 0.000459889 -0.000035915 16 6 -0.000087017 -0.000239123 0.000083694 17 1 0.000001854 0.000053906 -0.000017699 18 1 0.000014173 0.000054935 -0.000001950 19 1 0.000023289 0.000073167 -0.000022999 20 6 -0.000001668 -0.000157441 0.000017700 21 1 0.000026176 0.000005034 -0.000008544 22 1 -0.000004060 0.000045462 -0.000021139 23 1 0.000015265 0.000005790 0.000016649 24 6 -0.000007580 -0.000157935 0.000010142 25 1 0.000014307 0.000004043 -0.000023717 26 1 -0.000012777 0.000003448 -0.000019199 27 1 0.000016601 0.000047188 0.000005275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459889 RMS 0.000095033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198230 RMS 0.000043178 Search for a local minimum. Step number 2 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.18D-05 DEPred=-1.98D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 5.0454D-01 4.5785D-02 Trust test= 1.10D+00 RLast= 1.53D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00500 0.00501 0.00501 0.00501 0.00601 Eigenvalues --- 0.00601 0.03724 0.03724 0.05396 0.05417 Eigenvalues --- 0.05472 0.05472 0.05472 0.05472 0.05517 Eigenvalues --- 0.05517 0.05699 0.05702 0.05702 0.05702 Eigenvalues --- 0.05804 0.05834 0.05960 0.05960 0.06519 Eigenvalues --- 0.07020 0.14980 0.15243 0.15243 0.15564 Eigenvalues --- 0.15870 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16198 0.18351 0.18548 Eigenvalues --- 0.18548 0.18548 0.18931 0.19042 0.24819 Eigenvalues --- 0.33422 0.34007 0.34007 0.34007 0.34017 Eigenvalues --- 0.34017 0.34017 0.34035 0.34060 0.34198 Eigenvalues --- 0.34220 0.34220 0.34220 0.34243 0.34249 Eigenvalues --- 0.34249 0.34249 0.36396 0.42320 0.43187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.73037608D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23059 -0.23059 Iteration 1 RMS(Cart)= 0.00131388 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 2.93D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62766 -0.00008 -0.00022 -0.00027 -0.00049 3.62717 R2 3.62766 -0.00008 -0.00022 -0.00027 -0.00049 3.62717 R3 3.61497 -0.00007 0.00015 -0.00056 -0.00041 3.61457 R4 3.11324 0.00020 0.00042 0.00015 0.00057 3.11381 R5 2.06918 -0.00002 0.00002 -0.00008 -0.00006 2.06912 R6 2.06968 -0.00003 0.00002 -0.00010 -0.00008 2.06960 R7 2.07284 0.00005 -0.00004 0.00019 0.00015 2.07298 R8 2.06918 -0.00002 0.00002 -0.00008 -0.00006 2.06912 R9 2.07284 0.00005 -0.00004 0.00019 0.00015 2.07298 R10 2.06968 -0.00003 0.00002 -0.00010 -0.00008 2.06960 R11 2.06911 -0.00002 -0.00094 0.00072 -0.00021 2.06890 R12 2.06911 -0.00002 -0.00094 0.00072 -0.00021 2.06890 R13 2.07196 0.00008 -0.00008 0.00032 0.00024 2.07220 R14 3.11324 0.00020 0.00042 0.00015 0.00057 3.11381 R15 3.61497 -0.00007 0.00015 -0.00056 -0.00041 3.61457 R16 3.62766 -0.00008 -0.00022 -0.00027 -0.00049 3.62717 R17 3.62766 -0.00008 -0.00022 -0.00027 -0.00049 3.62717 R18 2.06911 -0.00002 -0.00094 0.00072 -0.00021 2.06890 R19 2.06911 -0.00002 -0.00094 0.00072 -0.00021 2.06890 R20 2.07196 0.00008 -0.00008 0.00032 0.00024 2.07220 R21 2.06968 -0.00003 0.00002 -0.00010 -0.00008 2.06960 R22 2.07284 0.00005 -0.00004 0.00019 0.00015 2.07298 R23 2.06918 -0.00002 0.00002 -0.00008 -0.00006 2.06912 R24 2.06968 -0.00003 0.00002 -0.00010 -0.00008 2.06960 R25 2.06918 -0.00002 0.00002 -0.00008 -0.00006 2.06912 R26 2.07284 0.00005 -0.00004 0.00019 0.00015 2.07298 A1 1.81238 0.00009 0.00042 0.00051 0.00093 1.81330 A2 1.81991 -0.00000 0.00031 -0.00002 0.00029 1.82020 A3 2.01928 -0.00005 -0.00047 -0.00016 -0.00063 2.01865 A4 1.81991 -0.00000 0.00031 -0.00002 0.00029 1.82020 A5 2.01928 -0.00005 -0.00047 -0.00016 -0.00063 2.01865 A6 1.95069 0.00002 0.00006 -0.00010 -0.00004 1.95065 A7 1.92664 -0.00002 0.00009 -0.00022 -0.00013 1.92651 A8 1.93274 -0.00001 0.00015 -0.00017 -0.00002 1.93271 A9 1.95973 0.00003 -0.00022 0.00039 0.00017 1.95990 A10 1.87269 0.00001 -0.00002 0.00008 0.00007 1.87276 A11 1.88570 -0.00001 -0.00001 -0.00007 -0.00008 1.88563 A12 1.88335 -0.00001 0.00001 -0.00001 -0.00000 1.88335 A13 1.92664 -0.00002 0.00009 -0.00022 -0.00013 1.92651 A14 1.95973 0.00003 -0.00022 0.00039 0.00017 1.95990 A15 1.93274 -0.00001 0.00015 -0.00017 -0.00002 1.93271 A16 1.88570 -0.00001 -0.00001 -0.00007 -0.00008 1.88563 A17 1.87269 0.00001 -0.00002 0.00008 0.00007 1.87276 A18 1.88335 -0.00001 0.00001 -0.00001 -0.00000 1.88335 A19 1.92313 0.00004 0.00040 0.00002 0.00042 1.92355 A20 1.92313 0.00004 0.00040 0.00002 0.00042 1.92355 A21 1.96602 -0.00000 0.00011 -0.00026 -0.00015 1.96588 A22 1.87274 -0.00001 -0.00034 0.00051 0.00016 1.87291 A23 1.88797 -0.00004 -0.00031 -0.00013 -0.00044 1.88753 A24 1.88797 -0.00004 -0.00031 -0.00013 -0.00044 1.88753 A25 2.60380 -0.00016 -0.00017 -0.00058 -0.00074 2.60305 A26 1.95069 0.00002 0.00006 -0.00010 -0.00004 1.95065 A27 2.01928 -0.00005 -0.00047 -0.00016 -0.00063 2.01865 A28 2.01928 -0.00005 -0.00047 -0.00016 -0.00063 2.01865 A29 1.81991 -0.00000 0.00031 -0.00002 0.00029 1.82020 A30 1.81991 -0.00000 0.00031 -0.00002 0.00029 1.82020 A31 1.81238 0.00009 0.00042 0.00051 0.00093 1.81330 A32 1.92313 0.00004 0.00040 0.00002 0.00042 1.92355 A33 1.92313 0.00004 0.00040 0.00002 0.00042 1.92355 A34 1.96602 -0.00000 0.00011 -0.00026 -0.00015 1.96588 A35 1.87274 -0.00001 -0.00034 0.00051 0.00016 1.87291 A36 1.88797 -0.00004 -0.00031 -0.00013 -0.00044 1.88753 A37 1.88797 -0.00004 -0.00031 -0.00013 -0.00044 1.88753 A38 1.93274 -0.00001 0.00015 -0.00017 -0.00002 1.93271 A39 1.95973 0.00003 -0.00022 0.00039 0.00017 1.95990 A40 1.92664 -0.00002 0.00009 -0.00022 -0.00013 1.92651 A41 1.88335 -0.00001 0.00001 -0.00001 -0.00000 1.88335 A42 1.87269 0.00001 -0.00002 0.00008 0.00007 1.87276 A43 1.88570 -0.00001 -0.00001 -0.00007 -0.00008 1.88563 A44 1.93274 -0.00001 0.00015 -0.00017 -0.00002 1.93271 A45 1.92664 -0.00002 0.00009 -0.00022 -0.00013 1.92651 A46 1.95973 0.00003 -0.00022 0.00039 0.00017 1.95990 A47 1.87269 0.00001 -0.00002 0.00008 0.00007 1.87276 A48 1.88335 -0.00001 0.00001 -0.00001 -0.00000 1.88335 A49 1.88570 -0.00001 -0.00001 -0.00007 -0.00008 1.88563 D1 3.06019 0.00002 0.00045 0.00041 0.00086 3.06105 D2 -1.15166 0.00002 0.00058 0.00027 0.00084 -1.15082 D3 0.95489 0.00002 0.00054 0.00040 0.00094 0.95583 D4 1.15871 -0.00001 -0.00015 0.00027 0.00012 1.15883 D5 -3.05314 -0.00001 -0.00002 0.00012 0.00010 -3.05304 D6 -0.94659 -0.00001 -0.00006 0.00025 0.00019 -0.94639 D7 -0.99091 -0.00001 -0.00016 0.00051 0.00034 -0.99056 D8 1.08043 -0.00001 -0.00003 0.00036 0.00033 1.08075 D9 -3.09620 -0.00000 -0.00007 0.00049 0.00042 -3.09578 D10 -3.06019 -0.00002 -0.00045 -0.00041 -0.00086 -3.06105 D11 -0.95489 -0.00002 -0.00054 -0.00040 -0.00094 -0.95583 D12 1.15166 -0.00002 -0.00058 -0.00027 -0.00084 1.15082 D13 -1.15871 0.00001 0.00015 -0.00027 -0.00012 -1.15883 D14 0.94659 0.00001 0.00006 -0.00025 -0.00019 0.94639 D15 3.05314 0.00001 0.00002 -0.00012 -0.00010 3.05304 D16 0.99091 0.00001 0.00016 -0.00051 -0.00034 0.99056 D17 3.09620 0.00000 0.00007 -0.00049 -0.00042 3.09578 D18 -1.08043 0.00001 0.00003 -0.00036 -0.00033 -1.08075 D19 3.05795 0.00003 0.00030 -0.00006 0.00025 3.05820 D20 -1.16201 0.00007 0.00037 0.00060 0.00097 -1.16105 D21 0.94797 0.00005 0.00034 0.00027 0.00061 0.94858 D22 1.16201 -0.00007 -0.00037 -0.00060 -0.00097 1.16105 D23 -3.05795 -0.00003 -0.00030 0.00006 -0.00025 -3.05820 D24 -0.94797 -0.00005 -0.00034 -0.00027 -0.00061 -0.94858 D25 -1.03161 -0.00002 -0.00003 -0.00033 -0.00036 -1.03197 D26 1.03161 0.00002 0.00003 0.00033 0.00036 1.03197 D27 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D28 -1.06244 -0.00002 0.00012 -0.00022 -0.00011 -1.06255 D29 1.06244 0.00002 -0.00012 0.00022 0.00011 1.06255 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D32 -1.06244 -0.00002 0.00012 -0.00022 -0.00011 -1.06255 D33 1.06244 0.00002 -0.00012 0.00022 0.00011 1.06255 D34 -1.03161 -0.00002 -0.00003 -0.00033 -0.00036 -1.03197 D35 1.03161 0.00002 0.00003 0.00033 0.00036 1.03197 D36 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D37 3.05795 0.00003 0.00030 -0.00006 0.00025 3.05820 D38 -1.16201 0.00007 0.00037 0.00060 0.00097 -1.16105 D39 0.94797 0.00005 0.00034 0.00027 0.00061 0.94858 D40 1.16201 -0.00007 -0.00037 -0.00060 -0.00097 1.16105 D41 -3.05795 -0.00003 -0.00030 0.00006 -0.00025 -3.05820 D42 -0.94797 -0.00005 -0.00034 -0.00027 -0.00061 -0.94858 D43 1.08043 -0.00001 -0.00003 0.00036 0.00033 1.08075 D44 -3.09620 -0.00000 -0.00007 0.00049 0.00042 -3.09578 D45 -0.99091 -0.00001 -0.00016 0.00051 0.00034 -0.99056 D46 -3.05314 -0.00001 -0.00002 0.00012 0.00010 -3.05304 D47 -0.94659 -0.00001 -0.00006 0.00025 0.00019 -0.94639 D48 1.15871 -0.00001 -0.00015 0.00027 0.00012 1.15883 D49 -1.15166 0.00002 0.00058 0.00027 0.00084 -1.15082 D50 0.95489 0.00002 0.00054 0.00040 0.00094 0.95583 D51 3.06019 0.00002 0.00045 0.00041 0.00086 3.06105 D52 -1.08043 0.00001 0.00003 -0.00036 -0.00033 -1.08075 D53 0.99091 0.00001 0.00016 -0.00051 -0.00034 0.99056 D54 3.09620 0.00000 0.00007 -0.00049 -0.00042 3.09578 D55 3.05314 0.00001 0.00002 -0.00012 -0.00010 3.05304 D56 -1.15871 0.00001 0.00015 -0.00027 -0.00012 -1.15883 D57 0.94659 0.00001 0.00006 -0.00025 -0.00019 0.94639 D58 1.15166 -0.00002 -0.00058 -0.00027 -0.00084 1.15082 D59 -3.06019 -0.00002 -0.00045 -0.00041 -0.00086 -3.06105 D60 -0.95489 -0.00002 -0.00054 -0.00040 -0.00094 -0.95583 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003630 0.001800 NO RMS Displacement 0.001314 0.001200 NO Predicted change in Energy=-8.653850D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000109 -0.001053 -0.000017 2 6 0 0.002282 0.004511 1.919392 3 1 0 1.029101 0.004827 2.299549 4 1 0 -0.488103 0.904606 2.305110 5 1 0 -0.514889 -0.867334 2.338650 6 6 0 -1.857739 -0.150866 -0.458405 7 1 0 -1.976476 -0.246244 -1.542693 8 1 0 -2.333995 -1.019293 0.013158 9 1 0 -2.407109 0.744301 -0.148091 10 6 0 0.740465 -1.701471 -0.468043 11 1 0 0.706288 -1.843170 -1.553110 12 1 0 1.791497 -1.752517 -0.165811 13 1 0 0.208815 -2.537194 0.002448 14 7 0 0.814495 1.238418 -0.718060 15 14 0 0.994637 2.857608 -0.964780 16 6 0 2.458943 3.238106 -2.135091 17 1 0 3.390185 2.842737 -1.716654 18 1 0 2.304976 2.752084 -3.103954 19 1 0 2.591842 4.312558 -2.309261 20 6 0 -0.501794 3.746649 -1.773770 21 1 0 -1.388836 3.671214 -1.135888 22 1 0 -0.305728 4.810738 -1.954407 23 1 0 -0.749697 3.280000 -2.732758 24 6 0 1.358227 3.902026 0.604027 25 1 0 0.530169 3.831518 1.317312 26 1 0 2.255880 3.531071 1.109484 27 1 0 1.513378 4.962697 0.371085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.919418 0.000000 3 H 2.519298 1.094932 0.000000 4 H 2.524317 1.095184 1.763956 0.000000 5 H 2.546572 1.096976 1.773724 1.772459 0.000000 6 C 1.919418 3.022870 3.995547 3.259899 3.184351 7 H 2.519298 3.995547 4.884604 4.283141 4.193664 8 H 2.546572 3.184351 4.193664 3.515927 2.956375 9 H 2.524317 3.259899 4.283141 3.118729 3.515927 10 C 1.912746 3.025745 3.264097 3.998924 3.185785 11 H 2.510814 3.995975 4.285124 4.884947 4.193964 12 H 2.510814 3.261366 3.122099 4.285129 3.517853 13 H 2.544715 3.190233 3.522983 4.199277 2.961422 14 N 1.647755 3.022973 3.267073 3.308738 3.942706 15 Si 3.176758 4.176527 4.335365 4.087165 5.202548 16 C 4.593098 5.738479 5.671382 5.817704 6.761114 17 H 4.746219 5.723132 5.455120 5.913717 6.742382 18 H 4.746219 6.171349 6.194604 6.361795 7.118550 19 H 5.536870 6.568607 6.499219 6.510962 7.621427 20 C 4.176527 5.281774 5.739060 4.971384 6.180697 21 H 4.087165 4.971384 5.575934 4.506208 5.782268 22 H 5.202548 6.180697 6.555509 5.782268 7.121418 23 H 4.335365 5.739060 6.262188 5.575934 6.555509 24 C 4.176527 4.331212 4.262779 3.909878 5.409647 25 H 4.087165 3.909878 3.982121 3.252605 4.920822 26 H 4.335365 4.262779 3.918628 3.982121 5.341721 27 H 5.202548 5.409647 5.341721 4.920822 6.478769 6 7 8 9 10 6 C 0.000000 7 H 1.094932 0.000000 8 H 1.096976 1.773724 0.000000 9 H 1.095184 1.763956 1.772459 0.000000 10 C 3.025745 3.264097 3.185785 3.998924 0.000000 11 H 3.261366 3.122099 3.517853 4.285129 1.094814 12 H 3.995975 4.285124 4.193964 4.884947 1.094814 13 H 3.190233 3.522983 2.961422 4.199277 1.096561 14 N 3.022973 3.267073 3.942706 3.308738 2.951429 15 Si 4.176527 4.335365 5.202548 4.087165 4.593098 16 C 5.738479 5.671382 6.761114 5.817704 5.489229 17 H 6.171349 6.194604 7.118550 6.361795 5.406465 18 H 5.723132 5.455120 6.742382 5.913717 5.406465 19 H 6.568607 6.499219 7.621427 6.510962 6.556389 20 C 4.331212 4.262779 5.409647 3.909878 5.738479 21 H 3.909878 3.982121 4.920822 3.252605 5.817704 22 H 5.409647 5.341721 6.478769 4.920822 6.761114 23 H 4.262779 3.918628 5.341721 3.982121 5.671382 24 C 5.281774 5.739060 6.180697 4.971384 5.738479 25 H 4.971384 5.575934 5.782268 4.506208 5.817704 26 H 5.739060 6.262188 6.555509 5.575934 5.671382 27 H 6.180697 6.555509 7.121418 5.782268 6.761114 11 12 13 14 15 11 H 0.000000 12 H 1.763660 0.000000 13 H 1.774517 1.774517 0.000000 14 N 3.194559 3.194559 3.891173 0.000000 15 Si 4.746219 4.746219 5.536870 1.647755 0.000000 16 C 5.406465 5.406465 6.556389 2.951429 1.912746 17 H 5.402571 5.106592 6.482289 3.194559 2.510814 18 H 5.106592 5.402571 6.482289 3.194559 2.510814 19 H 6.482289 6.482289 7.611959 3.891173 2.544715 20 C 5.723132 6.171349 6.568607 3.022973 1.919418 21 H 5.913717 6.361795 6.510962 3.308738 2.524317 22 H 6.742382 7.118550 7.621427 3.942706 2.546572 23 H 5.455120 6.194604 6.499219 3.267073 2.519298 24 C 6.171349 5.723132 6.568607 3.022973 1.919418 25 H 6.361795 5.913717 6.510962 3.308738 2.524317 26 H 6.194604 5.455120 6.499219 3.267073 2.519298 27 H 7.118550 6.742382 7.621427 3.942706 2.546572 16 17 18 19 20 16 C 0.000000 17 H 1.094814 0.000000 18 H 1.094814 1.763660 0.000000 19 H 1.096561 1.774517 1.774517 0.000000 20 C 3.025745 3.995975 3.261366 3.190233 0.000000 21 H 3.998924 4.884947 4.285129 4.199277 1.095184 22 H 3.185785 4.193964 3.517853 2.961422 1.096976 23 H 3.264097 4.285124 3.122099 3.522983 1.094932 24 C 3.025745 3.261366 3.995975 3.190233 3.022870 25 H 3.998924 4.285129 4.884947 4.199277 3.259899 26 H 3.264097 3.122099 4.285124 3.522983 3.995547 27 H 3.185785 3.517853 4.193964 2.961422 3.184351 21 22 23 24 25 21 H 0.000000 22 H 1.772459 0.000000 23 H 1.763956 1.773724 0.000000 24 C 3.259899 3.184351 3.995547 0.000000 25 H 3.118729 3.515927 4.283141 1.095184 0.000000 26 H 4.283141 4.193664 4.884604 1.094932 1.763956 27 H 3.515927 2.956375 4.193664 1.096976 1.772459 26 27 26 H 0.000000 27 H 1.773724 0.000000 Stoichiometry C6H18NSi2(1-) Framework group C2V[C2(N),SGV(C2H2Si2),X(C4H16)] Deg. of freedom 21 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 1.588379 0.081984 2 6 0 1.511435 2.165606 -0.950750 3 1 0 2.442302 1.959314 -0.412414 4 1 0 1.559365 1.626302 -1.902738 5 1 0 1.478187 3.239384 -1.172677 6 6 0 -1.511435 2.165606 -0.950750 7 1 0 -2.442302 1.959314 -0.412414 8 1 0 -1.478187 3.239384 -1.172677 9 1 0 -1.559365 1.626302 -1.902738 10 6 0 0.000000 2.744614 1.605702 11 1 0 -0.881830 2.553296 2.225695 12 1 0 0.881830 2.553296 2.225695 13 1 0 0.000000 3.805980 1.330112 14 7 0 -0.000000 0.000000 0.520332 15 14 0 -0.000000 -1.588379 0.081984 16 6 0 -0.000000 -2.744614 1.605702 17 1 0 0.881830 -2.553296 2.225695 18 1 0 -0.881830 -2.553296 2.225695 19 1 0 -0.000000 -3.805980 1.330112 20 6 0 -1.511435 -2.165606 -0.950750 21 1 0 -1.559365 -1.626302 -1.902738 22 1 0 -1.478187 -3.239384 -1.172677 23 1 0 -2.442302 -1.959314 -0.412414 24 6 0 1.511435 -2.165606 -0.950750 25 1 0 1.559365 -1.626302 -1.902738 26 1 0 2.442302 -1.959314 -0.412414 27 1 0 1.478187 -3.239384 -1.172677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6344480 0.6127656 0.6115162 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 121 symmetry adapted cartesian basis functions of A1 symmetry. There are 74 symmetry adapted cartesian basis functions of A2 symmetry. There are 78 symmetry adapted cartesian basis functions of B1 symmetry. There are 112 symmetry adapted cartesian basis functions of B2 symmetry. There are 113 symmetry adapted basis functions of A1 symmetry. There are 72 symmetry adapted basis functions of A2 symmetry. There are 76 symmetry adapted basis functions of B1 symmetry. There are 106 symmetry adapted basis functions of B2 symmetry. 367 basis functions, 550 primitive gaussians, 385 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 649.4111164508 Hartrees. NAtoms= 27 NActive= 27 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 367 RedAO= T EigKep= 2.60D-05 NBF= 113 72 76 106 NBsUse= 367 1.00D-06 EigRej= -1.00D+00 NBFU= 113 72 76 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199547/Gau-595448.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A2) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -873.527781638 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000070072 -0.000023907 0.000056376 2 6 0.000014141 0.000006291 -0.000018852 3 1 -0.000000274 -0.000000879 -0.000017004 4 1 -0.000002792 -0.000004624 -0.000004820 5 1 0.000001433 -0.000002383 0.000027384 6 6 0.000021284 0.000006888 -0.000009720 7 1 0.000016449 0.000000518 0.000004375 8 1 -0.000026009 -0.000004675 -0.000007698 9 1 0.000004281 -0.000004033 0.000004221 10 6 -0.000020651 0.000075784 0.000011202 11 1 -0.000010171 -0.000017482 -0.000041681 12 1 0.000038984 -0.000013376 0.000021158 13 1 -0.000011348 -0.000019283 0.000010137 14 7 0.000073398 -0.000043943 -0.000054544 15 14 -0.000032147 0.000085105 0.000019586 16 6 -0.000057172 -0.000029191 0.000046630 17 1 0.000042902 -0.000002114 0.000017358 18 1 -0.000006253 -0.000006220 -0.000045482 19 1 0.000003669 0.000023880 -0.000004430 20 6 0.000011383 -0.000021572 -0.000000115 21 1 0.000006516 0.000002394 0.000002052 22 1 -0.000019741 0.000013344 -0.000013779 23 1 0.000013765 -0.000007198 0.000006979 24 6 0.000004239 -0.000022169 -0.000009247 25 1 -0.000000556 0.000001803 -0.000006989 26 1 -0.000002959 -0.000008595 -0.000014400 27 1 0.000007702 0.000015636 0.000021303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085105 RMS 0.000026475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150054 RMS 0.000020792 Search for a local minimum. Step number 3 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.15D-06 DEPred=-8.65D-07 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-03 DXNew= 5.0454D-01 1.5179D-02 Trust test= 1.33D+00 RLast= 5.06D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00484 0.00501 0.00501 0.00501 0.00601 Eigenvalues --- 0.00601 0.03724 0.03724 0.04657 0.05420 Eigenvalues --- 0.05453 0.05471 0.05471 0.05471 0.05501 Eigenvalues --- 0.05517 0.05517 0.05702 0.05702 0.05702 Eigenvalues --- 0.05784 0.05829 0.05964 0.05964 0.06184 Eigenvalues --- 0.07009 0.13037 0.15251 0.15251 0.15564 Eigenvalues --- 0.15840 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16673 0.18518 0.18548 Eigenvalues --- 0.18548 0.18548 0.18931 0.18932 0.23858 Eigenvalues --- 0.34007 0.34007 0.34007 0.34017 0.34017 Eigenvalues --- 0.34017 0.34029 0.34057 0.34060 0.34220 Eigenvalues --- 0.34220 0.34220 0.34242 0.34249 0.34249 Eigenvalues --- 0.34249 0.34288 0.38431 0.42918 0.43187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.53073526D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.89830 -0.95716 0.05885 Iteration 1 RMS(Cart)= 0.00131135 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.96D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62717 -0.00001 -0.00038 0.00018 -0.00021 3.62697 R2 3.62717 -0.00001 -0.00038 0.00018 -0.00021 3.62697 R3 3.61457 -0.00002 -0.00040 0.00016 -0.00024 3.61432 R4 3.11381 0.00004 0.00040 -0.00014 0.00027 3.11407 R5 2.06912 -0.00001 -0.00006 0.00003 -0.00004 2.06909 R6 2.06960 -0.00000 -0.00008 0.00005 -0.00003 2.06957 R7 2.07298 0.00001 0.00014 -0.00007 0.00007 2.07306 R8 2.06912 -0.00001 -0.00006 0.00003 -0.00004 2.06909 R9 2.07298 0.00001 0.00014 -0.00007 0.00007 2.07306 R10 2.06960 -0.00000 -0.00008 0.00005 -0.00003 2.06957 R11 2.06890 0.00004 0.00005 0.00003 0.00008 2.06898 R12 2.06890 0.00004 0.00005 0.00003 0.00008 2.06898 R13 2.07220 0.00002 0.00024 -0.00010 0.00014 2.07234 R14 3.11381 0.00004 0.00040 -0.00014 0.00027 3.11407 R15 3.61457 -0.00002 -0.00040 0.00016 -0.00024 3.61432 R16 3.62717 -0.00001 -0.00038 0.00018 -0.00021 3.62697 R17 3.62717 -0.00001 -0.00038 0.00018 -0.00021 3.62697 R18 2.06890 0.00004 0.00005 0.00003 0.00008 2.06898 R19 2.06890 0.00004 0.00005 0.00003 0.00008 2.06898 R20 2.07220 0.00002 0.00024 -0.00010 0.00014 2.07234 R21 2.06960 -0.00000 -0.00008 0.00005 -0.00003 2.06957 R22 2.07298 0.00001 0.00014 -0.00007 0.00007 2.07306 R23 2.06912 -0.00001 -0.00006 0.00003 -0.00004 2.06909 R24 2.06960 -0.00000 -0.00008 0.00005 -0.00003 2.06957 R25 2.06912 -0.00001 -0.00006 0.00003 -0.00004 2.06909 R26 2.07298 0.00001 0.00014 -0.00007 0.00007 2.07306 A1 1.81330 0.00003 0.00073 -0.00006 0.00067 1.81397 A2 1.82020 -0.00001 0.00018 -0.00009 0.00009 1.82029 A3 2.01865 -0.00002 -0.00045 0.00008 -0.00036 2.01828 A4 1.82020 -0.00001 0.00018 -0.00009 0.00009 1.82029 A5 2.01865 -0.00002 -0.00045 0.00008 -0.00036 2.01828 A6 1.95065 0.00001 -0.00005 0.00003 -0.00002 1.95063 A7 1.92651 -0.00003 -0.00014 -0.00021 -0.00036 1.92615 A8 1.93271 -0.00001 -0.00006 -0.00001 -0.00007 1.93264 A9 1.95990 0.00004 0.00021 0.00027 0.00048 1.96037 A10 1.87276 0.00001 0.00006 -0.00002 0.00004 1.87280 A11 1.88563 -0.00001 -0.00007 0.00001 -0.00006 1.88557 A12 1.88335 -0.00001 -0.00000 -0.00004 -0.00005 1.88330 A13 1.92651 -0.00003 -0.00014 -0.00021 -0.00036 1.92615 A14 1.95990 0.00004 0.00021 0.00027 0.00048 1.96037 A15 1.93271 -0.00001 -0.00006 -0.00001 -0.00007 1.93264 A16 1.88563 -0.00001 -0.00007 0.00001 -0.00006 1.88557 A17 1.87276 0.00001 0.00006 -0.00002 0.00004 1.87280 A18 1.88335 -0.00001 -0.00000 -0.00004 -0.00005 1.88330 A19 1.92355 0.00001 0.00028 -0.00003 0.00025 1.92380 A20 1.92355 0.00001 0.00028 -0.00003 0.00025 1.92380 A21 1.96588 -0.00001 -0.00016 0.00002 -0.00015 1.96573 A22 1.87291 0.00000 0.00023 -0.00010 0.00013 1.87304 A23 1.88753 -0.00001 -0.00032 0.00008 -0.00024 1.88729 A24 1.88753 -0.00001 -0.00032 0.00008 -0.00024 1.88729 A25 2.60305 -0.00015 -0.00063 -0.00048 -0.00111 2.60194 A26 1.95065 0.00001 -0.00005 0.00003 -0.00002 1.95063 A27 2.01865 -0.00002 -0.00045 0.00008 -0.00036 2.01828 A28 2.01865 -0.00002 -0.00045 0.00008 -0.00036 2.01828 A29 1.82020 -0.00001 0.00018 -0.00009 0.00009 1.82029 A30 1.82020 -0.00001 0.00018 -0.00009 0.00009 1.82029 A31 1.81330 0.00003 0.00073 -0.00006 0.00067 1.81397 A32 1.92355 0.00001 0.00028 -0.00003 0.00025 1.92380 A33 1.92355 0.00001 0.00028 -0.00003 0.00025 1.92380 A34 1.96588 -0.00001 -0.00016 0.00002 -0.00015 1.96573 A35 1.87291 0.00000 0.00023 -0.00010 0.00013 1.87304 A36 1.88753 -0.00001 -0.00032 0.00008 -0.00024 1.88729 A37 1.88753 -0.00001 -0.00032 0.00008 -0.00024 1.88729 A38 1.93271 -0.00001 -0.00006 -0.00001 -0.00007 1.93264 A39 1.95990 0.00004 0.00021 0.00027 0.00048 1.96037 A40 1.92651 -0.00003 -0.00014 -0.00021 -0.00036 1.92615 A41 1.88335 -0.00001 -0.00000 -0.00004 -0.00005 1.88330 A42 1.87276 0.00001 0.00006 -0.00002 0.00004 1.87280 A43 1.88563 -0.00001 -0.00007 0.00001 -0.00006 1.88557 A44 1.93271 -0.00001 -0.00006 -0.00001 -0.00007 1.93264 A45 1.92651 -0.00003 -0.00014 -0.00021 -0.00036 1.92615 A46 1.95990 0.00004 0.00021 0.00027 0.00048 1.96037 A47 1.87276 0.00001 0.00006 -0.00002 0.00004 1.87280 A48 1.88335 -0.00001 -0.00000 -0.00004 -0.00005 1.88330 A49 1.88563 -0.00001 -0.00007 0.00001 -0.00006 1.88557 D1 3.06105 0.00001 0.00066 0.00012 0.00078 3.06183 D2 -1.15082 -0.00000 0.00061 -0.00005 0.00056 -1.15026 D3 0.95583 0.00001 0.00070 0.00007 0.00078 0.95661 D4 1.15883 0.00000 0.00014 0.00026 0.00041 1.15924 D5 -3.05304 -0.00001 0.00010 0.00009 0.00019 -3.05285 D6 -0.94639 0.00000 0.00019 0.00022 0.00041 -0.94598 D7 -0.99056 0.00000 0.00035 0.00024 0.00059 -0.98998 D8 1.08075 -0.00001 0.00030 0.00007 0.00037 1.08112 D9 -3.09578 0.00000 0.00040 0.00019 0.00059 -3.09520 D10 -3.06105 -0.00001 -0.00066 -0.00012 -0.00078 -3.06183 D11 -0.95583 -0.00001 -0.00070 -0.00007 -0.00078 -0.95661 D12 1.15082 0.00000 -0.00061 0.00005 -0.00056 1.15026 D13 -1.15883 -0.00000 -0.00014 -0.00026 -0.00041 -1.15924 D14 0.94639 -0.00000 -0.00019 -0.00022 -0.00041 0.94598 D15 3.05304 0.00001 -0.00010 -0.00009 -0.00019 3.05285 D16 0.99056 -0.00000 -0.00035 -0.00024 -0.00059 0.98998 D17 3.09578 -0.00000 -0.00040 -0.00019 -0.00059 3.09520 D18 -1.08075 0.00001 -0.00030 -0.00007 -0.00037 -1.08112 D19 3.05820 0.00001 0.00014 0.00002 0.00016 3.05836 D20 -1.16105 0.00002 0.00077 -0.00015 0.00063 -1.16042 D21 0.94858 0.00002 0.00046 -0.00006 0.00040 0.94897 D22 1.16105 -0.00002 -0.00077 0.00015 -0.00063 1.16042 D23 -3.05820 -0.00001 -0.00014 -0.00002 -0.00016 -3.05836 D24 -0.94858 -0.00002 -0.00046 0.00006 -0.00040 -0.94897 D25 -1.03197 -0.00001 -0.00032 0.00008 -0.00023 -1.03220 D26 1.03197 0.00001 0.00032 -0.00008 0.00023 1.03220 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.06255 -0.00001 -0.00013 -0.00003 -0.00015 -1.06270 D29 1.06255 0.00001 0.00013 0.00003 0.00015 1.06270 D30 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -1.06255 -0.00001 -0.00013 -0.00003 -0.00015 -1.06270 D33 1.06255 0.00001 0.00013 0.00003 0.00015 1.06270 D34 -1.03197 -0.00001 -0.00032 0.00008 -0.00023 -1.03220 D35 1.03197 0.00001 0.00032 -0.00008 0.00023 1.03220 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D37 3.05820 0.00001 0.00014 0.00002 0.00016 3.05836 D38 -1.16105 0.00002 0.00077 -0.00015 0.00063 -1.16042 D39 0.94858 0.00002 0.00046 -0.00006 0.00040 0.94897 D40 1.16105 -0.00002 -0.00077 0.00015 -0.00063 1.16042 D41 -3.05820 -0.00001 -0.00014 -0.00002 -0.00016 -3.05836 D42 -0.94858 -0.00002 -0.00046 0.00006 -0.00040 -0.94897 D43 1.08075 -0.00001 0.00030 0.00007 0.00037 1.08112 D44 -3.09578 0.00000 0.00040 0.00019 0.00059 -3.09520 D45 -0.99056 0.00000 0.00035 0.00024 0.00059 -0.98998 D46 -3.05304 -0.00001 0.00010 0.00009 0.00019 -3.05285 D47 -0.94639 0.00000 0.00019 0.00022 0.00041 -0.94598 D48 1.15883 0.00000 0.00014 0.00026 0.00041 1.15924 D49 -1.15082 -0.00000 0.00061 -0.00005 0.00056 -1.15026 D50 0.95583 0.00001 0.00070 0.00007 0.00078 0.95661 D51 3.06105 0.00001 0.00066 0.00012 0.00078 3.06183 D52 -1.08075 0.00001 -0.00030 -0.00007 -0.00037 -1.08112 D53 0.99056 -0.00000 -0.00035 -0.00024 -0.00059 0.98998 D54 3.09578 -0.00000 -0.00040 -0.00019 -0.00059 3.09520 D55 3.05304 0.00001 -0.00010 -0.00009 -0.00019 3.05285 D56 -1.15883 -0.00000 -0.00014 -0.00026 -0.00041 -1.15924 D57 0.94639 -0.00000 -0.00019 -0.00022 -0.00041 0.94598 D58 1.15082 0.00000 -0.00061 0.00005 -0.00056 1.15026 D59 -3.06105 -0.00001 -0.00066 -0.00012 -0.00078 -3.06183 D60 -0.95583 -0.00001 -0.00070 -0.00007 -0.00078 -0.95661 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003614 0.001800 NO RMS Displacement 0.001312 0.001200 NO Predicted change in Energy=-2.723896D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000288 -0.001043 -0.000157 2 6 0 0.003015 0.005612 1.919139 3 1 0 1.030060 0.006228 2.298627 4 1 0 -0.487145 0.906004 2.304408 5 1 0 -0.513878 -0.865894 2.339541 6 6 0 -1.857386 -0.149797 -0.459143 7 1 0 -1.975440 -0.244836 -1.543516 8 1 0 -2.334703 -1.017996 0.011852 9 1 0 -2.406285 0.745688 -0.148965 10 6 0 0.739888 -1.701813 -0.467570 11 1 0 0.705577 -1.844202 -1.552585 12 1 0 1.790881 -1.753541 -0.165165 13 1 0 0.207737 -2.537109 0.003286 14 7 0 0.815306 1.237932 -0.718662 15 14 0 0.994748 2.857424 -0.964855 16 6 0 2.458761 3.238901 -2.135001 17 1 0 3.390389 2.844071 -1.716804 18 1 0 2.305086 2.753410 -3.104224 19 1 0 2.591087 4.313571 -2.308737 20 6 0 -0.502253 3.745385 -1.773720 21 1 0 -1.389122 3.669413 -1.135687 22 1 0 -0.307277 4.809620 -1.954899 23 1 0 -0.749813 3.278094 -2.732463 24 6 0 1.358147 3.900793 0.604562 25 1 0 0.530019 3.829728 1.317686 26 1 0 2.255686 3.529159 1.109680 27 1 0 1.513548 4.961723 0.372791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.919309 0.000000 3 H 2.518907 1.094913 0.000000 4 H 2.524152 1.095169 1.763955 0.000000 5 H 2.546866 1.097013 1.773701 1.772447 0.000000 6 C 1.919309 3.023486 3.995871 3.260290 3.185976 7 H 2.518907 3.995871 4.884478 4.283220 4.195236 8 H 2.546866 3.185976 4.195236 3.517252 2.959168 9 H 2.524152 3.260290 4.283220 3.118949 3.517252 10 C 1.912616 3.025666 3.263962 3.998772 3.185995 11 H 2.510916 3.996032 4.284999 4.884937 4.194378 12 H 2.510916 3.261197 3.121844 4.285017 3.517582 13 H 2.544539 3.190272 3.523262 4.199173 2.961719 14 N 1.647896 3.022652 3.266076 3.308400 3.942769 15 Si 3.176543 4.175379 4.333692 4.085600 5.201739 16 C 4.593352 5.737674 5.669958 5.816281 6.760729 17 H 4.747034 5.722870 5.454191 5.912827 6.742483 18 H 4.747034 6.171232 6.193828 6.361035 7.119024 19 H 5.536937 6.567462 6.497523 6.509081 7.620640 20 C 4.175379 5.280000 5.737010 4.969250 6.179235 21 H 4.085600 4.969250 5.573677 4.503804 5.780335 22 H 5.201739 6.179235 6.553894 5.780335 7.120138 23 H 4.333692 5.737010 6.259786 5.573677 6.553894 24 C 4.175379 4.328618 4.259711 3.906833 5.407027 25 H 4.085600 3.906833 3.978874 3.249063 4.917599 26 H 4.333692 4.259711 3.914945 3.978874 5.338496 27 H 5.201739 5.407027 5.338496 4.917599 6.476085 6 7 8 9 10 6 C 0.000000 7 H 1.094913 0.000000 8 H 1.097013 1.773701 0.000000 9 H 1.095169 1.763955 1.772447 0.000000 10 C 3.025666 3.263962 3.185995 3.998772 0.000000 11 H 3.261197 3.121844 3.517582 4.285017 1.094856 12 H 3.996032 4.284999 4.194378 4.884937 1.094856 13 H 3.190272 3.523262 2.961719 4.199173 1.096636 14 N 3.022652 3.266076 3.942769 3.308400 2.951413 15 Si 4.175379 4.333692 5.201739 4.085600 4.593352 16 C 5.737674 5.669958 6.760729 5.816281 5.490492 17 H 6.171232 6.193828 7.119024 6.361035 5.408401 18 H 5.722870 5.454191 6.742483 5.912827 5.408401 19 H 6.567462 6.497523 7.620640 6.509081 6.557566 20 C 4.328618 4.259711 5.407027 3.906833 5.737674 21 H 3.906833 3.978874 4.917599 3.249063 5.816281 22 H 5.407027 5.338496 6.476085 4.917599 6.760729 23 H 4.259711 3.914945 5.338496 3.978874 5.669958 24 C 5.280000 5.737010 6.179235 4.969250 5.737674 25 H 4.969250 5.573677 5.780335 4.503804 5.816281 26 H 5.737010 6.259786 6.553894 5.573677 5.669958 27 H 6.179235 6.553894 7.120138 5.780335 6.760729 11 12 13 14 15 11 H 0.000000 12 H 1.763813 0.000000 13 H 1.774457 1.774457 0.000000 14 N 3.194843 3.194843 3.891181 0.000000 15 Si 4.747034 4.747034 5.536937 1.647896 0.000000 16 C 5.408401 5.408401 6.557566 2.951413 1.912616 17 H 5.405099 5.109213 6.484218 3.194843 2.510916 18 H 5.109213 5.405099 6.484218 3.194843 2.510916 19 H 6.484218 6.484218 7.612990 3.891181 2.544539 20 C 5.722870 6.171232 6.567462 3.022652 1.919309 21 H 5.912827 6.361035 6.509081 3.308400 2.524152 22 H 6.742483 7.119024 7.620640 3.942769 2.546866 23 H 5.454191 6.193828 6.497523 3.266076 2.518907 24 C 6.171232 5.722870 6.567462 3.022652 1.919309 25 H 6.361035 5.912827 6.509081 3.308400 2.524152 26 H 6.193828 5.454191 6.497523 3.266076 2.518907 27 H 7.119024 6.742483 7.620640 3.942769 2.546866 16 17 18 19 20 16 C 0.000000 17 H 1.094856 0.000000 18 H 1.094856 1.763813 0.000000 19 H 1.096636 1.774457 1.774457 0.000000 20 C 3.025666 3.996032 3.261197 3.190272 0.000000 21 H 3.998772 4.884937 4.285017 4.199173 1.095169 22 H 3.185995 4.194378 3.517582 2.961719 1.097013 23 H 3.263962 4.284999 3.121844 3.523262 1.094913 24 C 3.025666 3.261197 3.996032 3.190272 3.023486 25 H 3.998772 4.285017 4.884937 4.199173 3.260290 26 H 3.263962 3.121844 4.284999 3.523262 3.995871 27 H 3.185995 3.517582 4.194378 2.961719 3.185976 21 22 23 24 25 21 H 0.000000 22 H 1.772447 0.000000 23 H 1.763955 1.773701 0.000000 24 C 3.260290 3.185976 3.995871 0.000000 25 H 3.118949 3.517252 4.283220 1.095169 0.000000 26 H 4.283220 4.195236 4.884478 1.094913 1.763955 27 H 3.517252 2.959168 4.195236 1.097013 1.772447 26 27 26 H 0.000000 27 H 1.773701 0.000000 Stoichiometry C6H18NSi2(1-) Framework group C2V[C2(N),SGV(C2H2Si2),X(C4H16)] Deg. of freedom 21 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 1.588271 0.082067 2 6 0 1.511743 2.164309 -0.950678 3 1 0 2.442239 1.957473 -0.411949 4 1 0 1.559474 1.624531 -1.902390 5 1 0 1.479584 3.238043 -1.173166 6 6 0 -1.511743 2.164309 -0.950678 7 1 0 -2.442239 1.957473 -0.411949 8 1 0 -1.479584 3.238043 -1.173166 9 1 0 -1.559474 1.624531 -1.902390 10 6 0 0.000000 2.745246 1.605061 11 1 0 -0.881907 2.554606 2.225228 12 1 0 0.881907 2.554606 2.225228 13 1 0 0.000000 3.806495 1.328728 14 7 0 -0.000000 0.000000 0.521335 15 14 0 -0.000000 -1.588271 0.082067 16 6 0 -0.000000 -2.745246 1.605061 17 1 0 0.881907 -2.554606 2.225228 18 1 0 -0.881907 -2.554606 2.225228 19 1 0 -0.000000 -3.806495 1.328728 20 6 0 -1.511743 -2.164309 -0.950678 21 1 0 -1.559474 -1.624531 -1.902390 22 1 0 -1.479584 -3.238043 -1.173166 23 1 0 -2.442239 -1.957473 -0.411949 24 6 0 1.511743 -2.164309 -0.950678 25 1 0 1.559474 -1.624531 -1.902390 26 1 0 2.442239 -1.957473 -0.411949 27 1 0 1.479584 -3.238043 -1.173166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6344302 0.6130009 0.6116611 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 121 symmetry adapted cartesian basis functions of A1 symmetry. There are 74 symmetry adapted cartesian basis functions of A2 symmetry. There are 78 symmetry adapted cartesian basis functions of B1 symmetry. There are 112 symmetry adapted cartesian basis functions of B2 symmetry. There are 113 symmetry adapted basis functions of A1 symmetry. There are 72 symmetry adapted basis functions of A2 symmetry. There are 76 symmetry adapted basis functions of B1 symmetry. There are 106 symmetry adapted basis functions of B2 symmetry. 367 basis functions, 550 primitive gaussians, 385 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 649.4515832632 Hartrees. NAtoms= 27 NActive= 27 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 367 RedAO= T EigKep= 2.60D-05 NBF= 113 72 76 106 NBsUse= 367 1.00D-06 EigRej= -1.00D+00 NBFU= 113 72 76 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199547/Gau-595448.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A2) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -873.527782028 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000002596 0.000075824 -0.000006985 2 6 -0.000019666 -0.000028732 0.000010406 3 1 0.000007705 0.000003853 -0.000007571 4 1 -0.000001184 0.000003824 0.000001949 5 1 0.000005831 0.000009853 0.000007032 6 6 -0.000013030 -0.000028177 0.000018890 7 1 0.000008955 0.000003957 -0.000005972 8 1 -0.000006015 0.000008864 -0.000008111 9 1 -0.000002416 0.000003721 0.000000374 10 6 -0.000021696 -0.000026268 0.000018688 11 1 0.000002583 0.000002913 -0.000017361 12 1 0.000017249 0.000004138 0.000001387 13 1 0.000000784 0.000010360 -0.000001290 14 7 0.000055712 -0.000033354 -0.000041401 15 14 -0.000041963 -0.000052255 0.000036240 16 6 0.000000910 0.000038712 -0.000003242 17 1 0.000011800 -0.000011524 0.000006673 18 1 -0.000002866 -0.000012749 -0.000012076 19 1 -0.000005452 -0.000007565 0.000004759 20 6 0.000008992 0.000035123 -0.000002473 21 1 -0.000003968 -0.000000739 0.000001880 22 1 -0.000011372 -0.000006536 -0.000002914 23 1 0.000003835 -0.000010762 -0.000001005 24 6 0.000002356 0.000034568 -0.000010957 25 1 -0.000002736 -0.000000637 0.000003454 26 1 0.000002585 -0.000010866 -0.000002603 27 1 0.000000473 -0.000005546 0.000012229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075824 RMS 0.000018809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125947 RMS 0.000013010 Search for a local minimum. Step number 4 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.90D-07 DEPred=-2.72D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 4.33D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00451 0.00501 0.00501 0.00501 0.00601 Eigenvalues --- 0.00601 0.03724 0.03724 0.03956 0.05421 Eigenvalues --- 0.05437 0.05469 0.05469 0.05469 0.05515 Eigenvalues --- 0.05518 0.05518 0.05704 0.05704 0.05704 Eigenvalues --- 0.05826 0.05947 0.05967 0.05967 0.06274 Eigenvalues --- 0.07003 0.11185 0.15257 0.15257 0.15563 Eigenvalues --- 0.15834 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16012 0.16275 0.18548 0.18548 Eigenvalues --- 0.18548 0.18697 0.18931 0.19025 0.23257 Eigenvalues --- 0.34007 0.34007 0.34007 0.34017 0.34017 Eigenvalues --- 0.34017 0.34033 0.34060 0.34183 0.34220 Eigenvalues --- 0.34220 0.34220 0.34238 0.34249 0.34249 Eigenvalues --- 0.34249 0.34390 0.35654 0.43187 0.44714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.88173969D-07. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.59661 -0.59661 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00091428 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 7.00D-09 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62697 0.00001 -0.00012 0.00010 -0.00002 3.62695 R2 3.62697 0.00001 -0.00012 0.00010 -0.00002 3.62695 R3 3.61432 0.00001 -0.00015 0.00009 -0.00006 3.61427 R4 3.11407 -0.00002 0.00016 -0.00008 0.00007 3.11415 R5 2.06909 0.00000 -0.00002 0.00002 0.00000 2.06909 R6 2.06957 0.00000 -0.00002 0.00002 0.00000 2.06957 R7 2.07306 -0.00001 0.00004 -0.00004 0.00000 2.07306 R8 2.06909 0.00000 -0.00002 0.00002 0.00000 2.06909 R9 2.07306 -0.00001 0.00004 -0.00004 0.00000 2.07306 R10 2.06957 0.00000 -0.00002 0.00002 0.00000 2.06957 R11 2.06898 0.00002 0.00005 0.00001 0.00005 2.06903 R12 2.06898 0.00002 0.00005 0.00001 0.00005 2.06903 R13 2.07234 -0.00001 0.00008 -0.00006 0.00003 2.07237 R14 3.11407 -0.00002 0.00016 -0.00008 0.00007 3.11415 R15 3.61432 0.00001 -0.00015 0.00009 -0.00006 3.61427 R16 3.62697 0.00001 -0.00012 0.00010 -0.00002 3.62695 R17 3.62697 0.00001 -0.00012 0.00010 -0.00002 3.62695 R18 2.06898 0.00002 0.00005 0.00001 0.00005 2.06903 R19 2.06898 0.00002 0.00005 0.00001 0.00005 2.06903 R20 2.07234 -0.00001 0.00008 -0.00006 0.00003 2.07237 R21 2.06957 0.00000 -0.00002 0.00002 0.00000 2.06957 R22 2.07306 -0.00001 0.00004 -0.00004 0.00000 2.07306 R23 2.06909 0.00000 -0.00002 0.00002 0.00000 2.06909 R24 2.06957 0.00000 -0.00002 0.00002 0.00000 2.06957 R25 2.06909 0.00000 -0.00002 0.00002 0.00000 2.06909 R26 2.07306 -0.00001 0.00004 -0.00004 0.00000 2.07306 A1 1.81397 0.00000 0.00040 -0.00010 0.00029 1.81426 A2 1.82029 -0.00000 0.00006 -0.00007 -0.00001 1.82028 A3 2.01828 0.00000 -0.00022 0.00010 -0.00012 2.01817 A4 1.82029 -0.00000 0.00006 -0.00007 -0.00001 1.82028 A5 2.01828 0.00000 -0.00022 0.00010 -0.00012 2.01817 A6 1.95063 0.00000 -0.00001 0.00000 -0.00001 1.95062 A7 1.92615 -0.00002 -0.00021 -0.00006 -0.00027 1.92588 A8 1.93264 -0.00000 -0.00004 0.00001 -0.00003 1.93261 A9 1.96037 0.00002 0.00029 0.00004 0.00033 1.96070 A10 1.87280 0.00000 0.00002 -0.00004 -0.00001 1.87279 A11 1.88557 0.00000 -0.00003 0.00003 -0.00000 1.88557 A12 1.88330 -0.00001 -0.00003 0.00001 -0.00002 1.88329 A13 1.92615 -0.00002 -0.00021 -0.00006 -0.00027 1.92588 A14 1.96037 0.00002 0.00029 0.00004 0.00033 1.96070 A15 1.93264 -0.00000 -0.00004 0.00001 -0.00003 1.93261 A16 1.88557 0.00000 -0.00003 0.00003 -0.00000 1.88557 A17 1.87280 0.00000 0.00002 -0.00004 -0.00001 1.87279 A18 1.88330 -0.00001 -0.00003 0.00001 -0.00002 1.88329 A19 1.92380 -0.00000 0.00015 -0.00007 0.00008 1.92387 A20 1.92380 -0.00000 0.00015 -0.00007 0.00008 1.92387 A21 1.96573 -0.00001 -0.00009 0.00001 -0.00008 1.96565 A22 1.87304 0.00000 0.00008 -0.00006 0.00002 1.87306 A23 1.88729 0.00001 -0.00014 0.00010 -0.00005 1.88725 A24 1.88729 0.00001 -0.00014 0.00010 -0.00005 1.88725 A25 2.60194 -0.00013 -0.00066 -0.00037 -0.00103 2.60091 A26 1.95063 0.00000 -0.00001 0.00000 -0.00001 1.95062 A27 2.01828 0.00000 -0.00022 0.00010 -0.00012 2.01817 A28 2.01828 0.00000 -0.00022 0.00010 -0.00012 2.01817 A29 1.82029 -0.00000 0.00006 -0.00007 -0.00001 1.82028 A30 1.82029 -0.00000 0.00006 -0.00007 -0.00001 1.82028 A31 1.81397 0.00000 0.00040 -0.00010 0.00029 1.81426 A32 1.92380 -0.00000 0.00015 -0.00007 0.00008 1.92387 A33 1.92380 -0.00000 0.00015 -0.00007 0.00008 1.92387 A34 1.96573 -0.00001 -0.00009 0.00001 -0.00008 1.96565 A35 1.87304 0.00000 0.00008 -0.00006 0.00002 1.87306 A36 1.88729 0.00001 -0.00014 0.00010 -0.00005 1.88725 A37 1.88729 0.00001 -0.00014 0.00010 -0.00005 1.88725 A38 1.93264 -0.00000 -0.00004 0.00001 -0.00003 1.93261 A39 1.96037 0.00002 0.00029 0.00004 0.00033 1.96070 A40 1.92615 -0.00002 -0.00021 -0.00006 -0.00027 1.92588 A41 1.88330 -0.00001 -0.00003 0.00001 -0.00002 1.88329 A42 1.87280 0.00000 0.00002 -0.00004 -0.00001 1.87279 A43 1.88557 0.00000 -0.00003 0.00003 -0.00000 1.88557 A44 1.93264 -0.00000 -0.00004 0.00001 -0.00003 1.93261 A45 1.92615 -0.00002 -0.00021 -0.00006 -0.00027 1.92588 A46 1.96037 0.00002 0.00029 0.00004 0.00033 1.96070 A47 1.87280 0.00000 0.00002 -0.00004 -0.00001 1.87279 A48 1.88330 -0.00001 -0.00003 0.00001 -0.00002 1.88329 A49 1.88557 0.00000 -0.00003 0.00003 -0.00000 1.88557 D1 3.06183 0.00000 0.00046 0.00000 0.00047 3.06230 D2 -1.15026 -0.00001 0.00033 -0.00008 0.00026 -1.15000 D3 0.95661 -0.00000 0.00046 -0.00002 0.00044 0.95705 D4 1.15924 0.00001 0.00024 0.00013 0.00038 1.15961 D5 -3.05285 -0.00000 0.00011 0.00005 0.00017 -3.05268 D6 -0.94598 0.00000 0.00024 0.00011 0.00035 -0.94563 D7 -0.98998 0.00000 0.00035 0.00012 0.00047 -0.98951 D8 1.08112 -0.00000 0.00022 0.00004 0.00026 1.08138 D9 -3.09520 0.00000 0.00035 0.00009 0.00044 -3.09476 D10 -3.06183 -0.00000 -0.00046 -0.00000 -0.00047 -3.06230 D11 -0.95661 0.00000 -0.00046 0.00002 -0.00044 -0.95705 D12 1.15026 0.00001 -0.00033 0.00008 -0.00026 1.15000 D13 -1.15924 -0.00001 -0.00024 -0.00013 -0.00038 -1.15961 D14 0.94598 -0.00000 -0.00024 -0.00011 -0.00035 0.94563 D15 3.05285 0.00000 -0.00011 -0.00005 -0.00017 3.05268 D16 0.98998 -0.00000 -0.00035 -0.00012 -0.00047 0.98951 D17 3.09520 -0.00000 -0.00035 -0.00009 -0.00044 3.09476 D18 -1.08112 0.00000 -0.00022 -0.00004 -0.00026 -1.08138 D19 3.05836 0.00000 0.00010 0.00000 0.00010 3.05846 D20 -1.16042 -0.00000 0.00038 -0.00016 0.00021 -1.16020 D21 0.94897 -0.00000 0.00024 -0.00008 0.00016 0.94913 D22 1.16042 0.00000 -0.00038 0.00016 -0.00021 1.16020 D23 -3.05836 -0.00000 -0.00010 -0.00000 -0.00010 -3.05846 D24 -0.94897 0.00000 -0.00024 0.00008 -0.00016 -0.94913 D25 -1.03220 0.00000 -0.00014 0.00008 -0.00006 -1.03226 D26 1.03220 -0.00000 0.00014 -0.00008 0.00006 1.03226 D27 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D28 -1.06270 -0.00000 -0.00009 -0.00001 -0.00011 -1.06281 D29 1.06270 0.00000 0.00009 0.00001 0.00011 1.06281 D30 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D31 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D32 -1.06270 -0.00000 -0.00009 -0.00001 -0.00011 -1.06281 D33 1.06270 0.00000 0.00009 0.00001 0.00011 1.06281 D34 -1.03220 0.00000 -0.00014 0.00008 -0.00006 -1.03226 D35 1.03220 -0.00000 0.00014 -0.00008 0.00006 1.03226 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.05836 0.00000 0.00010 0.00000 0.00010 3.05846 D38 -1.16042 -0.00000 0.00038 -0.00016 0.00021 -1.16020 D39 0.94897 -0.00000 0.00024 -0.00008 0.00016 0.94913 D40 1.16042 0.00000 -0.00038 0.00016 -0.00021 1.16020 D41 -3.05836 -0.00000 -0.00010 -0.00000 -0.00010 -3.05846 D42 -0.94897 0.00000 -0.00024 0.00008 -0.00016 -0.94913 D43 1.08112 -0.00000 0.00022 0.00004 0.00026 1.08138 D44 -3.09520 0.00000 0.00035 0.00009 0.00044 -3.09476 D45 -0.98998 0.00000 0.00035 0.00012 0.00047 -0.98951 D46 -3.05285 -0.00000 0.00011 0.00005 0.00017 -3.05268 D47 -0.94598 0.00000 0.00024 0.00011 0.00035 -0.94563 D48 1.15924 0.00001 0.00024 0.00013 0.00038 1.15961 D49 -1.15026 -0.00001 0.00033 -0.00008 0.00026 -1.15000 D50 0.95661 -0.00000 0.00046 -0.00002 0.00044 0.95705 D51 3.06183 0.00000 0.00046 0.00000 0.00047 3.06230 D52 -1.08112 0.00000 -0.00022 -0.00004 -0.00026 -1.08138 D53 0.98998 -0.00000 -0.00035 -0.00012 -0.00047 0.98951 D54 3.09520 -0.00000 -0.00035 -0.00009 -0.00044 3.09476 D55 3.05285 0.00000 -0.00011 -0.00005 -0.00017 3.05268 D56 -1.15924 -0.00001 -0.00024 -0.00013 -0.00038 -1.15961 D57 0.94598 -0.00000 -0.00024 -0.00011 -0.00035 0.94563 D58 1.15026 0.00001 -0.00033 0.00008 -0.00026 1.15000 D59 -3.06183 -0.00000 -0.00046 -0.00000 -0.00047 -3.06230 D60 -0.95661 0.00000 -0.00046 0.00002 -0.00044 -0.95705 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002426 0.001800 NO RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-9.408597D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000523 -0.000979 -0.000345 2 6 0 0.003478 0.006369 1.918935 3 1 0 1.030674 0.007139 2.298020 4 1 0 -0.486468 0.907005 2.303906 5 1 0 -0.513303 -0.864861 2.340049 6 6 0 -1.857124 -0.149056 -0.459605 7 1 0 -1.974760 -0.243920 -1.544040 8 1 0 -2.335121 -1.017046 0.011091 9 1 0 -2.405698 0.746682 -0.149582 10 6 0 0.739449 -1.702162 -0.467203 11 1 0 0.705090 -1.844977 -1.552189 12 1 0 1.790429 -1.754314 -0.164724 13 1 0 0.206894 -2.537056 0.003942 14 7 0 0.816081 1.237469 -0.719238 15 14 0 0.994866 2.857149 -0.964929 16 6 0 2.458675 3.239565 -2.134977 17 1 0 3.390545 2.845045 -1.716953 18 1 0 2.305206 2.754381 -3.104418 19 1 0 2.590504 4.314372 -2.308333 20 6 0 -0.502548 3.744526 -1.773642 21 1 0 -1.389328 3.668129 -1.135535 22 1 0 -0.308293 4.808851 -1.955080 23 1 0 -0.749883 3.276857 -2.732259 24 6 0 1.358055 3.899951 0.604898 25 1 0 0.529903 3.828452 1.317953 26 1 0 2.255551 3.527916 1.109800 27 1 0 1.513525 4.961036 0.373879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.919297 0.000000 3 H 2.518682 1.094914 0.000000 4 H 2.524118 1.095169 1.763948 0.000000 5 H 2.547108 1.097015 1.773701 1.772438 0.000000 6 C 1.919297 3.023814 3.996031 3.260515 3.186894 7 H 2.518682 3.996031 4.884371 4.283261 4.196138 8 H 2.547108 3.186894 4.196138 3.518024 2.960782 9 H 2.524118 3.260515 4.283261 3.119095 3.518024 10 C 1.912587 3.025622 3.263890 3.998709 3.186084 11 H 2.510969 3.996054 4.284910 4.884945 4.194596 12 H 2.510969 3.261109 3.121707 4.284975 3.517414 13 H 2.544463 3.190233 3.523398 4.199065 2.961810 14 N 1.647936 3.022563 3.265517 3.308359 3.942878 15 Si 3.176167 4.174502 4.332513 4.084445 5.201040 16 C 4.593504 5.737224 5.669146 5.815357 6.760534 17 H 4.747508 5.722760 5.453687 5.912235 6.742603 18 H 4.747508 6.171191 6.193392 6.360519 7.119349 19 H 5.536881 6.566687 6.496445 6.507738 7.620074 20 C 4.174502 5.278731 5.735613 4.967714 6.178108 21 H 4.084445 4.967714 5.572122 4.502079 5.778849 22 H 5.201040 6.178108 6.552718 5.778849 7.119070 23 H 4.332513 5.735613 6.258206 5.572122 6.552718 24 C 4.174502 4.326841 4.257678 3.904692 5.405198 25 H 4.084445 3.904692 3.976648 3.246531 4.915297 26 H 4.332513 4.257678 3.912552 3.976648 5.336343 27 H 5.201040 5.405198 5.336343 4.915297 6.474174 6 7 8 9 10 6 C 0.000000 7 H 1.094914 0.000000 8 H 1.097015 1.773701 0.000000 9 H 1.095169 1.763948 1.772438 0.000000 10 C 3.025622 3.263890 3.186084 3.998709 0.000000 11 H 3.261109 3.121707 3.517414 4.284975 1.094884 12 H 3.996054 4.284910 4.194596 4.884945 1.094884 13 H 3.190233 3.523398 2.961810 4.199065 1.096650 14 N 3.022563 3.265517 3.942878 3.308359 2.951410 15 Si 4.174502 4.332513 5.201040 4.084445 4.593504 16 C 5.737224 5.669146 6.760534 5.815357 5.491618 17 H 6.171191 6.193392 7.119349 6.360519 5.409923 18 H 5.722760 5.453687 6.742603 5.912235 5.409923 19 H 6.566687 6.496445 7.620074 6.507738 6.558570 20 C 4.326841 4.257678 5.405198 3.904692 5.737224 21 H 3.904692 3.976648 4.915297 3.246531 5.815357 22 H 5.405198 5.336343 6.474174 4.915297 6.760534 23 H 4.257678 3.912552 5.336343 3.976648 5.669146 24 C 5.278731 5.735613 6.178108 4.967714 5.737224 25 H 4.967714 5.572122 5.778849 4.502079 5.815357 26 H 5.735613 6.258206 6.552718 5.572122 5.669146 27 H 6.178108 6.552718 7.119070 5.778849 6.760534 11 12 13 14 15 11 H 0.000000 12 H 1.763871 0.000000 13 H 1.774462 1.774462 0.000000 14 N 3.194933 3.194933 3.891161 0.000000 15 Si 4.747508 4.747508 5.536881 1.647936 0.000000 16 C 5.409923 5.409923 6.558570 2.951410 1.912587 17 H 5.406951 5.111153 6.485686 3.194933 2.510969 18 H 5.111153 5.406951 6.485686 3.194933 2.510969 19 H 6.485686 6.485686 7.613821 3.891161 2.544463 20 C 5.722760 6.171191 6.566687 3.022563 1.919297 21 H 5.912235 6.360519 6.507738 3.308359 2.524118 22 H 6.742603 7.119349 7.620074 3.942878 2.547108 23 H 5.453687 6.193392 6.496445 3.265517 2.518682 24 C 6.171191 5.722760 6.566687 3.022563 1.919297 25 H 6.360519 5.912235 6.507738 3.308359 2.524118 26 H 6.193392 5.453687 6.496445 3.265517 2.518682 27 H 7.119349 6.742603 7.620074 3.942878 2.547108 16 17 18 19 20 16 C 0.000000 17 H 1.094884 0.000000 18 H 1.094884 1.763871 0.000000 19 H 1.096650 1.774462 1.774462 0.000000 20 C 3.025622 3.996054 3.261109 3.190233 0.000000 21 H 3.998709 4.884945 4.284975 4.199065 1.095169 22 H 3.186084 4.194596 3.517414 2.961810 1.097015 23 H 3.263890 4.284910 3.121707 3.523398 1.094914 24 C 3.025622 3.261109 3.996054 3.190233 3.023814 25 H 3.998709 4.284975 4.884945 4.199065 3.260515 26 H 3.263890 3.121707 4.284910 3.523398 3.996031 27 H 3.186084 3.517414 4.194596 2.961810 3.186894 21 22 23 24 25 21 H 0.000000 22 H 1.772438 0.000000 23 H 1.763948 1.773701 0.000000 24 C 3.260515 3.186894 3.996031 0.000000 25 H 3.119095 3.518024 4.283261 1.095169 0.000000 26 H 4.283261 4.196138 4.884371 1.094914 1.763948 27 H 3.518024 2.960782 4.196138 1.097015 1.772438 26 27 26 H 0.000000 27 H 1.773701 0.000000 Stoichiometry C6H18NSi2(1-) Framework group C2V[C2(N),SGV(C2H2Si2),X(C4H16)] Deg. of freedom 21 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 1.588083 0.082182 2 6 0 1.511907 2.163420 -0.950691 3 1 0 2.442186 1.956276 -0.411702 4 1 0 1.559547 1.623265 -1.902194 5 1 0 1.480391 3.237087 -1.173600 6 6 0 -1.511907 2.163420 -0.950691 7 1 0 -2.442186 1.956276 -0.411702 8 1 0 -1.480391 3.237087 -1.173600 9 1 0 -1.559547 1.623265 -1.902194 10 6 0 0.000000 2.745809 1.604568 11 1 0 -0.881935 2.555576 2.224870 12 1 0 0.881935 2.555576 2.224870 13 1 0 0.000000 3.806910 1.327613 14 7 0 0.000000 -0.000000 0.522278 15 14 0 -0.000000 -1.588083 0.082182 16 6 0 -0.000000 -2.745809 1.604568 17 1 0 0.881935 -2.555576 2.224870 18 1 0 -0.881935 -2.555576 2.224870 19 1 0 -0.000000 -3.806910 1.327613 20 6 0 -1.511907 -2.163420 -0.950691 21 1 0 -1.559547 -1.623265 -1.902194 22 1 0 -1.480391 -3.237087 -1.173600 23 1 0 -2.442186 -1.956276 -0.411702 24 6 0 1.511907 -2.163420 -0.950691 25 1 0 1.559547 -1.623265 -1.902194 26 1 0 2.442186 -1.956276 -0.411702 27 1 0 1.480391 -3.237087 -1.173600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6344338 0.6131586 0.6117680 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 121 symmetry adapted cartesian basis functions of A1 symmetry. There are 74 symmetry adapted cartesian basis functions of A2 symmetry. There are 78 symmetry adapted cartesian basis functions of B1 symmetry. There are 112 symmetry adapted cartesian basis functions of B2 symmetry. There are 113 symmetry adapted basis functions of A1 symmetry. There are 72 symmetry adapted basis functions of A2 symmetry. There are 76 symmetry adapted basis functions of B1 symmetry. There are 106 symmetry adapted basis functions of B2 symmetry. 367 basis functions, 550 primitive gaussians, 385 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 649.4790513833 Hartrees. NAtoms= 27 NActive= 27 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 367 RedAO= T EigKep= 2.59D-05 NBF= 113 72 76 106 NBsUse= 367 1.00D-06 EigRej= -1.00D+00 NBFU= 113 72 76 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199547/Gau-595448.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A2) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -873.527782163 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000009184 0.000073888 -0.000012013 2 6 -0.000020373 -0.000024220 0.000015294 3 1 0.000005849 0.000003614 -0.000000699 4 1 0.000000099 0.000004277 0.000003900 5 1 0.000004315 0.000008219 -0.000004522 6 6 -0.000018219 -0.000024040 0.000018047 7 1 0.000001868 0.000003282 -0.000005788 8 1 0.000004905 0.000008269 -0.000003768 9 1 -0.000004021 0.000003933 -0.000001368 10 6 -0.000009787 -0.000047839 0.000010782 11 1 0.000005064 0.000008651 -0.000000490 12 1 0.000001157 0.000008325 -0.000005485 13 1 0.000004333 0.000015429 -0.000004398 14 7 0.000049925 -0.000029890 -0.000037101 15 14 -0.000036531 -0.000057516 0.000032335 16 6 0.000021136 0.000041045 -0.000019215 17 1 -0.000004803 -0.000008807 0.000000297 18 1 -0.000000896 -0.000008480 0.000005292 19 1 -0.000006046 -0.000014403 0.000005670 20 6 0.000002329 0.000035023 -0.000001886 21 1 -0.000005709 -0.000000918 0.000000269 22 1 -0.000001432 -0.000009946 0.000002379 23 1 -0.000001448 -0.000006250 -0.000002572 24 6 0.000000175 0.000034843 -0.000004639 25 1 -0.000001588 -0.000000574 0.000005537 26 1 0.000002533 -0.000005917 0.000002517 27 1 -0.000002021 -0.000009995 0.000001625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073888 RMS 0.000018522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102493 RMS 0.000010737 Search for a local minimum. Step number 5 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.35D-07 DEPred=-9.41D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 2.73D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00418 0.00501 0.00501 0.00501 0.00601 Eigenvalues --- 0.00601 0.03542 0.03724 0.03724 0.05421 Eigenvalues --- 0.05434 0.05467 0.05467 0.05467 0.05518 Eigenvalues --- 0.05518 0.05546 0.05706 0.05706 0.05706 Eigenvalues --- 0.05825 0.05942 0.05968 0.05968 0.06233 Eigenvalues --- 0.07001 0.09178 0.15260 0.15260 0.15483 Eigenvalues --- 0.15562 0.15895 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16113 0.18526 0.18548 Eigenvalues --- 0.18548 0.18548 0.18931 0.19004 0.21691 Eigenvalues --- 0.33343 0.34007 0.34007 0.34007 0.34017 Eigenvalues --- 0.34017 0.34017 0.34036 0.34060 0.34205 Eigenvalues --- 0.34220 0.34220 0.34220 0.34246 0.34249 Eigenvalues --- 0.34249 0.34249 0.39063 0.43187 0.44479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.38952984D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.88266 -0.88266 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00090589 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62695 0.00001 -0.00002 0.00006 0.00004 3.62699 R2 3.62695 0.00001 -0.00002 0.00006 0.00004 3.62699 R3 3.61427 0.00001 -0.00005 0.00006 0.00001 3.61428 R4 3.11415 -0.00002 0.00007 -0.00003 0.00003 3.11418 R5 2.06909 0.00001 0.00000 0.00001 0.00001 2.06910 R6 2.06957 0.00000 0.00000 0.00001 0.00001 2.06958 R7 2.07306 -0.00001 0.00000 -0.00002 -0.00002 2.07304 R8 2.06909 0.00001 0.00000 0.00001 0.00001 2.06910 R9 2.07306 -0.00001 0.00000 -0.00002 -0.00002 2.07304 R10 2.06957 0.00000 0.00000 0.00001 0.00001 2.06958 R11 2.06903 -0.00000 0.00005 -0.00000 0.00005 2.06908 R12 2.06903 -0.00000 0.00005 -0.00000 0.00005 2.06908 R13 2.07237 -0.00002 0.00002 -0.00004 -0.00001 2.07235 R14 3.11415 -0.00002 0.00007 -0.00003 0.00003 3.11418 R15 3.61427 0.00001 -0.00005 0.00006 0.00001 3.61428 R16 3.62695 0.00001 -0.00002 0.00006 0.00004 3.62699 R17 3.62695 0.00001 -0.00002 0.00006 0.00004 3.62699 R18 2.06903 -0.00000 0.00005 -0.00000 0.00005 2.06908 R19 2.06903 -0.00000 0.00005 -0.00000 0.00005 2.06908 R20 2.07237 -0.00002 0.00002 -0.00004 -0.00001 2.07235 R21 2.06957 0.00000 0.00000 0.00001 0.00001 2.06958 R22 2.07306 -0.00001 0.00000 -0.00002 -0.00002 2.07304 R23 2.06909 0.00001 0.00000 0.00001 0.00001 2.06910 R24 2.06957 0.00000 0.00000 0.00001 0.00001 2.06958 R25 2.06909 0.00001 0.00000 0.00001 0.00001 2.06910 R26 2.07306 -0.00001 0.00000 -0.00002 -0.00002 2.07304 A1 1.81426 -0.00001 0.00026 -0.00011 0.00015 1.81441 A2 1.82028 -0.00000 -0.00001 -0.00004 -0.00005 1.82023 A3 2.01817 0.00001 -0.00010 0.00009 -0.00001 2.01815 A4 1.82028 -0.00000 -0.00001 -0.00004 -0.00005 1.82023 A5 2.01817 0.00001 -0.00010 0.00009 -0.00001 2.01815 A6 1.95062 -0.00000 -0.00001 -0.00002 -0.00003 1.95059 A7 1.92588 -0.00000 -0.00024 0.00001 -0.00023 1.92565 A8 1.93261 0.00000 -0.00003 0.00003 0.00000 1.93262 A9 1.96070 -0.00000 0.00029 -0.00005 0.00024 1.96094 A10 1.87279 -0.00000 -0.00001 -0.00002 -0.00003 1.87275 A11 1.88557 0.00000 -0.00000 0.00002 0.00002 1.88558 A12 1.88329 -0.00000 -0.00001 0.00001 -0.00000 1.88328 A13 1.92588 -0.00000 -0.00024 0.00001 -0.00023 1.92565 A14 1.96070 -0.00000 0.00029 -0.00005 0.00024 1.96094 A15 1.93261 0.00000 -0.00003 0.00003 0.00000 1.93262 A16 1.88557 0.00000 -0.00000 0.00002 0.00002 1.88558 A17 1.87279 -0.00000 -0.00001 -0.00002 -0.00003 1.87275 A18 1.88329 -0.00000 -0.00001 0.00001 -0.00000 1.88328 A19 1.92387 -0.00001 0.00007 -0.00006 0.00000 1.92388 A20 1.92387 -0.00001 0.00007 -0.00006 0.00000 1.92388 A21 1.96565 -0.00000 -0.00007 0.00001 -0.00006 1.96559 A22 1.87306 0.00000 0.00002 -0.00003 -0.00001 1.87304 A23 1.88725 0.00001 -0.00004 0.00007 0.00003 1.88728 A24 1.88725 0.00001 -0.00004 0.00007 0.00003 1.88728 A25 2.60091 -0.00010 -0.00091 -0.00036 -0.00126 2.59965 A26 1.95062 -0.00000 -0.00001 -0.00002 -0.00003 1.95059 A27 2.01817 0.00001 -0.00010 0.00009 -0.00001 2.01815 A28 2.01817 0.00001 -0.00010 0.00009 -0.00001 2.01815 A29 1.82028 -0.00000 -0.00001 -0.00004 -0.00005 1.82023 A30 1.82028 -0.00000 -0.00001 -0.00004 -0.00005 1.82023 A31 1.81426 -0.00001 0.00026 -0.00011 0.00015 1.81441 A32 1.92387 -0.00001 0.00007 -0.00006 0.00000 1.92388 A33 1.92387 -0.00001 0.00007 -0.00006 0.00000 1.92388 A34 1.96565 -0.00000 -0.00007 0.00001 -0.00006 1.96559 A35 1.87306 0.00000 0.00002 -0.00003 -0.00001 1.87304 A36 1.88725 0.00001 -0.00004 0.00007 0.00003 1.88728 A37 1.88725 0.00001 -0.00004 0.00007 0.00003 1.88728 A38 1.93261 0.00000 -0.00003 0.00003 0.00000 1.93262 A39 1.96070 -0.00000 0.00029 -0.00005 0.00024 1.96094 A40 1.92588 -0.00000 -0.00024 0.00001 -0.00023 1.92565 A41 1.88329 -0.00000 -0.00001 0.00001 -0.00000 1.88328 A42 1.87279 -0.00000 -0.00001 -0.00002 -0.00003 1.87275 A43 1.88557 0.00000 -0.00000 0.00002 0.00002 1.88558 A44 1.93261 0.00000 -0.00003 0.00003 0.00000 1.93262 A45 1.92588 -0.00000 -0.00024 0.00001 -0.00023 1.92565 A46 1.96070 -0.00000 0.00029 -0.00005 0.00024 1.96094 A47 1.87279 -0.00000 -0.00001 -0.00002 -0.00003 1.87275 A48 1.88329 -0.00000 -0.00001 0.00001 -0.00000 1.88328 A49 1.88557 0.00000 -0.00000 0.00002 0.00002 1.88558 D1 3.06230 -0.00000 0.00041 -0.00006 0.00035 3.06265 D2 -1.15000 -0.00001 0.00023 -0.00006 0.00017 -1.14983 D3 0.95705 -0.00000 0.00039 -0.00006 0.00033 0.95738 D4 1.15961 0.00000 0.00033 0.00004 0.00037 1.15998 D5 -3.05268 0.00000 0.00015 0.00004 0.00019 -3.05250 D6 -0.94563 0.00000 0.00031 0.00004 0.00035 -0.94528 D7 -0.98951 0.00000 0.00041 0.00004 0.00045 -0.98906 D8 1.08138 0.00000 0.00023 0.00004 0.00027 1.08165 D9 -3.09476 0.00000 0.00039 0.00004 0.00043 -3.09432 D10 -3.06230 0.00000 -0.00041 0.00006 -0.00035 -3.06265 D11 -0.95705 0.00000 -0.00039 0.00006 -0.00033 -0.95738 D12 1.15000 0.00001 -0.00023 0.00006 -0.00017 1.14983 D13 -1.15961 -0.00000 -0.00033 -0.00004 -0.00037 -1.15998 D14 0.94563 -0.00000 -0.00031 -0.00004 -0.00035 0.94528 D15 3.05268 -0.00000 -0.00015 -0.00004 -0.00019 3.05250 D16 0.98951 -0.00000 -0.00041 -0.00004 -0.00045 0.98906 D17 3.09476 -0.00000 -0.00039 -0.00004 -0.00043 3.09432 D18 -1.08138 -0.00000 -0.00023 -0.00004 -0.00027 -1.08165 D19 3.05846 -0.00000 0.00009 -0.00002 0.00007 3.05853 D20 -1.16020 -0.00001 0.00019 -0.00013 0.00006 -1.16014 D21 0.94913 -0.00001 0.00014 -0.00007 0.00007 0.94919 D22 1.16020 0.00001 -0.00019 0.00013 -0.00006 1.16014 D23 -3.05846 0.00000 -0.00009 0.00002 -0.00007 -3.05853 D24 -0.94913 0.00001 -0.00014 0.00007 -0.00007 -0.94919 D25 -1.03226 0.00000 -0.00005 0.00006 0.00000 -1.03226 D26 1.03226 -0.00000 0.00005 -0.00006 -0.00000 1.03226 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -1.06281 0.00000 -0.00009 -0.00000 -0.00010 -1.06290 D29 1.06281 -0.00000 0.00009 0.00000 0.00010 1.06290 D30 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D31 3.14159 -0.00000 -0.00000 -0.00000 0.00000 -3.14159 D32 -1.06281 0.00000 -0.00009 -0.00000 -0.00010 -1.06290 D33 1.06281 -0.00000 0.00009 0.00000 0.00010 1.06290 D34 -1.03226 0.00000 -0.00005 0.00006 0.00000 -1.03226 D35 1.03226 -0.00000 0.00005 -0.00006 -0.00000 1.03226 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.05846 -0.00000 0.00009 -0.00002 0.00007 3.05853 D38 -1.16020 -0.00001 0.00019 -0.00013 0.00006 -1.16014 D39 0.94913 -0.00001 0.00014 -0.00007 0.00007 0.94919 D40 1.16020 0.00001 -0.00019 0.00013 -0.00006 1.16014 D41 -3.05846 0.00000 -0.00009 0.00002 -0.00007 -3.05853 D42 -0.94913 0.00001 -0.00014 0.00007 -0.00007 -0.94919 D43 1.08138 0.00000 0.00023 0.00004 0.00027 1.08165 D44 -3.09476 0.00000 0.00039 0.00004 0.00043 -3.09432 D45 -0.98951 0.00000 0.00041 0.00004 0.00045 -0.98906 D46 -3.05268 0.00000 0.00015 0.00004 0.00019 -3.05250 D47 -0.94563 0.00000 0.00031 0.00004 0.00035 -0.94528 D48 1.15961 0.00000 0.00033 0.00004 0.00037 1.15998 D49 -1.15000 -0.00001 0.00023 -0.00006 0.00017 -1.14983 D50 0.95705 -0.00000 0.00039 -0.00006 0.00033 0.95738 D51 3.06230 -0.00000 0.00041 -0.00006 0.00035 3.06265 D52 -1.08138 -0.00000 -0.00023 -0.00004 -0.00027 -1.08165 D53 0.98951 -0.00000 -0.00041 -0.00004 -0.00045 0.98906 D54 3.09476 -0.00000 -0.00039 -0.00004 -0.00043 3.09432 D55 3.05268 -0.00000 -0.00015 -0.00004 -0.00019 3.05250 D56 -1.15961 -0.00000 -0.00033 -0.00004 -0.00037 -1.15998 D57 0.94563 -0.00000 -0.00031 -0.00004 -0.00035 0.94528 D58 1.15000 0.00001 -0.00023 0.00006 -0.00017 1.14983 D59 -3.06230 0.00000 -0.00041 0.00006 -0.00035 -3.06265 D60 -0.95705 0.00000 -0.00039 0.00006 -0.00033 -0.95738 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002484 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-6.947707D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000849 -0.000891 -0.000606 2 6 0 0.003897 0.007128 1.918693 3 1 0 1.031204 0.007939 2.297493 4 1 0 -0.485789 0.908034 2.303378 5 1 0 -0.512903 -0.863805 2.340372 6 6 0 -1.856836 -0.148309 -0.460014 7 1 0 -1.974173 -0.243115 -1.544492 8 1 0 -2.335403 -1.016048 0.010541 9 1 0 -2.405087 0.747705 -0.150197 10 6 0 0.738989 -1.702600 -0.466814 11 1 0 0.704601 -1.845805 -1.551773 12 1 0 1.789960 -1.755140 -0.164283 13 1 0 0.205990 -2.537023 0.004647 14 7 0 0.817054 1.236886 -0.719961 15 14 0 0.995028 2.856768 -0.965032 16 6 0 2.458625 3.240308 -2.134987 17 1 0 3.390717 2.846062 -1.717134 18 1 0 2.305359 2.755397 -3.104624 19 1 0 2.589893 4.315246 -2.307912 20 6 0 -0.502815 3.743677 -1.773512 21 1 0 -1.389529 3.666815 -1.135362 22 1 0 -0.309186 4.808090 -1.955035 23 1 0 -0.749950 3.275780 -2.732077 24 6 0 1.357918 3.899113 0.605194 25 1 0 0.529769 3.827143 1.318213 26 1 0 2.255426 3.526834 1.109908 27 1 0 1.513314 4.960333 0.374795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.919318 0.000000 3 H 2.518525 1.094920 0.000000 4 H 2.524144 1.095174 1.763936 0.000000 5 H 2.547301 1.097004 1.773709 1.772433 0.000000 6 C 1.919318 3.024026 3.996127 3.260669 3.187515 7 H 2.518525 3.996127 4.884278 4.283285 4.196753 8 H 2.547301 3.187515 4.196753 3.518559 2.961890 9 H 2.524144 3.260669 4.283285 3.119205 3.518559 10 C 1.912594 3.025587 3.263852 3.998681 3.186080 11 H 2.510995 3.996059 4.284844 4.884961 4.194691 12 H 2.510995 3.261042 3.121618 4.284959 3.517236 13 H 2.544420 3.190159 3.523486 4.198945 2.961769 14 N 1.647954 3.022586 3.265149 3.308492 3.943010 15 Si 3.175646 4.173567 4.331421 4.083244 5.200213 16 C 4.593650 5.736852 5.668564 5.814478 6.760367 17 H 4.747927 5.722704 5.453391 5.911663 6.742753 18 H 4.747927 6.171177 6.193130 6.360011 7.119635 19 H 5.536772 6.565930 6.495549 6.506374 7.619478 20 C 4.173567 5.277399 5.734286 4.966104 6.176814 21 H 4.083244 4.966104 5.570620 4.500283 5.777172 22 H 5.200213 6.176814 6.551496 5.777172 7.117754 23 H 4.331421 5.734286 6.256826 5.570620 6.551496 24 C 4.173567 4.325067 4.255802 3.902517 5.403351 25 H 4.083244 3.902517 3.974512 3.243934 4.912939 26 H 4.331421 4.255802 3.910460 3.974512 5.334360 27 H 5.200213 5.403351 5.334360 4.912939 6.472220 6 7 8 9 10 6 C 0.000000 7 H 1.094920 0.000000 8 H 1.097004 1.773709 0.000000 9 H 1.095174 1.763936 1.772433 0.000000 10 C 3.025587 3.263852 3.186080 3.998681 0.000000 11 H 3.261042 3.121618 3.517236 4.284959 1.094909 12 H 3.996059 4.284844 4.194691 4.884961 1.094909 13 H 3.190159 3.523486 2.961769 4.198945 1.096642 14 N 3.022586 3.265149 3.943010 3.308492 2.951399 15 Si 4.173567 4.331421 5.200213 4.083244 4.593650 16 C 5.736852 5.668564 6.760367 5.814478 5.492931 17 H 6.171177 6.193130 7.119635 6.360011 5.411589 18 H 5.722704 5.453391 6.742753 5.911663 5.411589 19 H 6.565930 6.495549 7.619478 6.506374 6.559722 20 C 4.325067 4.255802 5.403351 3.902517 5.736852 21 H 3.902517 3.974512 4.912939 3.243934 5.814478 22 H 5.403351 5.334360 6.472220 4.912939 6.760367 23 H 4.255802 3.910460 5.334360 3.974512 5.668564 24 C 5.277399 5.734286 6.176814 4.966104 5.736852 25 H 4.966104 5.570620 5.777172 4.500283 5.814478 26 H 5.734286 6.256826 6.551496 5.570620 5.668564 27 H 6.176814 6.551496 7.117754 5.777172 6.760367 11 12 13 14 15 11 H 0.000000 12 H 1.763902 0.000000 13 H 1.774496 1.774496 0.000000 14 N 3.194925 3.194925 3.891123 0.000000 15 Si 4.747927 4.747927 5.536772 1.647954 0.000000 16 C 5.411589 5.411589 6.559722 2.951399 1.912594 17 H 5.408899 5.113202 6.487266 3.194925 2.510995 18 H 5.113202 5.408899 6.487266 3.194925 2.510995 19 H 6.487266 6.487266 7.614755 3.891123 2.544420 20 C 5.722704 6.171177 6.565930 3.022586 1.919318 21 H 5.911663 6.360011 6.506374 3.308492 2.524144 22 H 6.742753 7.119635 7.619478 3.943010 2.547301 23 H 5.453391 6.193130 6.495549 3.265149 2.518525 24 C 6.171177 5.722704 6.565930 3.022586 1.919318 25 H 6.360011 5.911663 6.506374 3.308492 2.524144 26 H 6.193130 5.453391 6.495549 3.265149 2.518525 27 H 7.119635 6.742753 7.619478 3.943010 2.547301 16 17 18 19 20 16 C 0.000000 17 H 1.094909 0.000000 18 H 1.094909 1.763902 0.000000 19 H 1.096642 1.774496 1.774496 0.000000 20 C 3.025587 3.996059 3.261042 3.190159 0.000000 21 H 3.998681 4.884961 4.284959 4.198945 1.095174 22 H 3.186080 4.194691 3.517236 2.961769 1.097004 23 H 3.263852 4.284844 3.121618 3.523486 1.094920 24 C 3.025587 3.261042 3.996059 3.190159 3.024026 25 H 3.998681 4.284959 4.884961 4.198945 3.260669 26 H 3.263852 3.121618 4.284844 3.523486 3.996127 27 H 3.186080 3.517236 4.194691 2.961769 3.187515 21 22 23 24 25 21 H 0.000000 22 H 1.772433 0.000000 23 H 1.763936 1.773709 0.000000 24 C 3.260669 3.187515 3.996127 0.000000 25 H 3.119205 3.518559 4.283285 1.095174 0.000000 26 H 4.283285 4.196753 4.884278 1.094920 1.763936 27 H 3.518559 2.961890 4.196753 1.097004 1.772433 26 27 26 H 0.000000 27 H 1.773709 0.000000 Stoichiometry C6H18NSi2(1-) Framework group C2V[C2(N),SGV(C2H2Si2),X(C4H16)] Deg. of freedom 21 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.000000 1.587823 0.082346 2 6 0 1.512013 2.162533 -0.950759 3 1 0 2.442139 1.955230 -0.411555 4 1 0 1.559603 1.621967 -1.902037 5 1 0 1.480945 3.236110 -1.174114 6 6 0 -1.512013 2.162533 -0.950759 7 1 0 -2.442139 1.955230 -0.411555 8 1 0 -1.480945 3.236110 -1.174114 9 1 0 -1.559603 1.621967 -1.902037 10 6 0 -0.000000 2.746465 1.604043 11 1 0 -0.881951 2.556601 2.224478 12 1 0 0.881951 2.556601 2.224478 13 1 0 -0.000000 3.807378 1.326392 14 7 0 -0.000000 0.000000 0.523450 15 14 0 -0.000000 -1.587823 0.082346 16 6 0 0.000000 -2.746465 1.604043 17 1 0 0.881951 -2.556601 2.224478 18 1 0 -0.881951 -2.556601 2.224478 19 1 0 -0.000000 -3.807378 1.326392 20 6 0 -1.512013 -2.162533 -0.950759 21 1 0 -1.559603 -1.621967 -1.902037 22 1 0 -1.480945 -3.236110 -1.174114 23 1 0 -2.442139 -1.955230 -0.411555 24 6 0 1.512013 -2.162533 -0.950759 25 1 0 1.559603 -1.621967 -1.902037 26 1 0 2.442139 -1.955230 -0.411555 27 1 0 1.480945 -3.236110 -1.174114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6344622 0.6133088 0.6118811 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 121 symmetry adapted cartesian basis functions of A1 symmetry. There are 74 symmetry adapted cartesian basis functions of A2 symmetry. There are 78 symmetry adapted cartesian basis functions of B1 symmetry. There are 112 symmetry adapted cartesian basis functions of B2 symmetry. There are 113 symmetry adapted basis functions of A1 symmetry. There are 72 symmetry adapted basis functions of A2 symmetry. There are 76 symmetry adapted basis functions of B1 symmetry. There are 106 symmetry adapted basis functions of B2 symmetry. 367 basis functions, 550 primitive gaussians, 385 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 649.5062235991 Hartrees. NAtoms= 27 NActive= 27 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 367 RedAO= T EigKep= 2.59D-05 NBF= 113 72 76 106 NBsUse= 367 1.00D-06 EigRej= -1.00D+00 NBFU= 113 72 76 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199547/Gau-595448.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A2) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -873.527782261 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000003421 0.000039740 0.000000080 2 6 -0.000010316 -0.000007355 0.000011097 3 1 0.000001343 0.000001436 0.000005033 4 1 0.000000762 0.000001966 0.000003999 5 1 0.000000816 0.000002514 -0.000011450 6 6 -0.000012781 -0.000007561 0.000007945 7 1 -0.000004637 0.000000937 -0.000002611 8 1 0.000011123 0.000003375 0.000001726 9 1 -0.000003810 0.000001584 -0.000001846 10 6 0.000006524 -0.000039251 -0.000002539 11 1 0.000004545 0.000008651 0.000014852 12 1 -0.000013820 0.000007117 -0.000008626 13 1 0.000005236 0.000011311 -0.000004835 14 7 0.000044604 -0.000026704 -0.000033146 15 14 -0.000025126 -0.000022648 0.000021135 16 6 0.000026878 0.000019253 -0.000022283 17 1 -0.000016761 -0.000001337 -0.000005773 18 1 0.000001604 0.000000197 0.000017705 19 1 -0.000003083 -0.000012600 0.000003235 20 6 -0.000004505 0.000016228 -0.000000084 21 1 -0.000004307 0.000000157 -0.000001364 22 1 0.000007370 -0.000007415 0.000005367 23 1 -0.000004753 0.000000605 -0.000002499 24 6 -0.000002039 0.000016434 0.000003068 25 1 0.000000265 0.000000539 0.000004481 26 1 0.000001227 0.000001105 0.000005145 27 1 -0.000002937 -0.000008276 -0.000007809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044604 RMS 0.000012991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074869 RMS 0.000009323 Search for a local minimum. Step number 6 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.89D-08 DEPred=-6.95D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 2.51D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00405 0.00501 0.00501 0.00501 0.00601 Eigenvalues --- 0.00601 0.03118 0.03724 0.03724 0.05322 Eigenvalues --- 0.05420 0.05465 0.05465 0.05465 0.05519 Eigenvalues --- 0.05519 0.05543 0.05696 0.05707 0.05707 Eigenvalues --- 0.05707 0.05825 0.05969 0.05969 0.06158 Eigenvalues --- 0.07001 0.07430 0.14722 0.15261 0.15261 Eigenvalues --- 0.15561 0.15871 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16121 0.18212 0.18548 Eigenvalues --- 0.18548 0.18548 0.18931 0.19120 0.20885 Eigenvalues --- 0.33769 0.34007 0.34007 0.34007 0.34017 Eigenvalues --- 0.34017 0.34017 0.34046 0.34060 0.34220 Eigenvalues --- 0.34220 0.34220 0.34247 0.34249 0.34249 Eigenvalues --- 0.34249 0.34273 0.42236 0.43187 0.44151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.07666718D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.76595 -0.76595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00080794 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.59D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62699 0.00001 0.00003 0.00004 0.00007 3.62705 R2 3.62699 0.00001 0.00003 0.00004 0.00007 3.62705 R3 3.61428 0.00001 0.00001 0.00004 0.00005 3.61433 R4 3.11418 -0.00000 0.00003 0.00000 0.00003 3.11421 R5 2.06910 0.00000 0.00001 0.00001 0.00001 2.06911 R6 2.06958 0.00000 0.00001 0.00000 0.00001 2.06959 R7 2.07304 -0.00001 -0.00002 -0.00001 -0.00003 2.07301 R8 2.06910 0.00000 0.00001 0.00001 0.00001 2.06911 R9 2.07304 -0.00001 -0.00002 -0.00001 -0.00003 2.07301 R10 2.06958 0.00000 0.00001 0.00000 0.00001 2.06959 R11 2.06908 -0.00002 0.00004 -0.00002 0.00002 2.06909 R12 2.06908 -0.00002 0.00004 -0.00002 0.00002 2.06909 R13 2.07235 -0.00001 -0.00001 -0.00003 -0.00004 2.07232 R14 3.11418 -0.00000 0.00003 0.00000 0.00003 3.11421 R15 3.61428 0.00001 0.00001 0.00004 0.00005 3.61433 R16 3.62699 0.00001 0.00003 0.00004 0.00007 3.62705 R17 3.62699 0.00001 0.00003 0.00004 0.00007 3.62705 R18 2.06908 -0.00002 0.00004 -0.00002 0.00002 2.06909 R19 2.06908 -0.00002 0.00004 -0.00002 0.00002 2.06909 R20 2.07235 -0.00001 -0.00001 -0.00003 -0.00004 2.07232 R21 2.06958 0.00000 0.00001 0.00000 0.00001 2.06959 R22 2.07304 -0.00001 -0.00002 -0.00001 -0.00003 2.07301 R23 2.06910 0.00000 0.00001 0.00001 0.00001 2.06911 R24 2.06958 0.00000 0.00001 0.00000 0.00001 2.06959 R25 2.06910 0.00000 0.00001 0.00001 0.00001 2.06911 R26 2.07304 -0.00001 -0.00002 -0.00001 -0.00003 2.07301 A1 1.81441 -0.00002 0.00012 -0.00011 0.00001 1.81442 A2 1.82023 0.00000 -0.00004 -0.00002 -0.00006 1.82018 A3 2.01815 0.00001 -0.00001 0.00009 0.00008 2.01823 A4 1.82023 0.00000 -0.00004 -0.00002 -0.00006 1.82018 A5 2.01815 0.00001 -0.00001 0.00009 0.00008 2.01823 A6 1.95059 -0.00001 -0.00002 -0.00004 -0.00007 1.95053 A7 1.92565 0.00001 -0.00018 0.00005 -0.00012 1.92552 A8 1.93262 0.00001 0.00000 0.00004 0.00004 1.93266 A9 1.96094 -0.00002 0.00018 -0.00010 0.00008 1.96102 A10 1.87275 -0.00001 -0.00002 -0.00001 -0.00003 1.87272 A11 1.88558 0.00000 0.00001 0.00001 0.00002 1.88561 A12 1.88328 0.00000 -0.00000 0.00001 0.00001 1.88329 A13 1.92565 0.00001 -0.00018 0.00005 -0.00012 1.92552 A14 1.96094 -0.00002 0.00018 -0.00010 0.00008 1.96102 A15 1.93262 0.00001 0.00000 0.00004 0.00004 1.93266 A16 1.88558 0.00000 0.00001 0.00001 0.00002 1.88561 A17 1.87275 -0.00001 -0.00002 -0.00001 -0.00003 1.87272 A18 1.88328 0.00000 -0.00000 0.00001 0.00001 1.88329 A19 1.92388 -0.00001 0.00000 -0.00005 -0.00004 1.92384 A20 1.92388 -0.00001 0.00000 -0.00005 -0.00004 1.92384 A21 1.96559 0.00000 -0.00004 0.00002 -0.00002 1.96557 A22 1.87304 0.00000 -0.00001 -0.00002 -0.00003 1.87301 A23 1.88728 0.00000 0.00002 0.00005 0.00007 1.88735 A24 1.88728 0.00000 0.00002 0.00005 0.00007 1.88735 A25 2.59965 -0.00007 -0.00097 -0.00037 -0.00134 2.59831 A26 1.95059 -0.00001 -0.00002 -0.00004 -0.00007 1.95053 A27 2.01815 0.00001 -0.00001 0.00009 0.00008 2.01823 A28 2.01815 0.00001 -0.00001 0.00009 0.00008 2.01823 A29 1.82023 0.00000 -0.00004 -0.00002 -0.00006 1.82018 A30 1.82023 0.00000 -0.00004 -0.00002 -0.00006 1.82018 A31 1.81441 -0.00002 0.00012 -0.00011 0.00001 1.81442 A32 1.92388 -0.00001 0.00000 -0.00005 -0.00004 1.92384 A33 1.92388 -0.00001 0.00000 -0.00005 -0.00004 1.92384 A34 1.96559 0.00000 -0.00004 0.00002 -0.00002 1.96557 A35 1.87304 0.00000 -0.00001 -0.00002 -0.00003 1.87301 A36 1.88728 0.00000 0.00002 0.00005 0.00007 1.88735 A37 1.88728 0.00000 0.00002 0.00005 0.00007 1.88735 A38 1.93262 0.00001 0.00000 0.00004 0.00004 1.93266 A39 1.96094 -0.00002 0.00018 -0.00010 0.00008 1.96102 A40 1.92565 0.00001 -0.00018 0.00005 -0.00012 1.92552 A41 1.88328 0.00000 -0.00000 0.00001 0.00001 1.88329 A42 1.87275 -0.00001 -0.00002 -0.00001 -0.00003 1.87272 A43 1.88558 0.00000 0.00001 0.00001 0.00002 1.88561 A44 1.93262 0.00001 0.00000 0.00004 0.00004 1.93266 A45 1.92565 0.00001 -0.00018 0.00005 -0.00012 1.92552 A46 1.96094 -0.00002 0.00018 -0.00010 0.00008 1.96102 A47 1.87275 -0.00001 -0.00002 -0.00001 -0.00003 1.87272 A48 1.88328 0.00000 -0.00000 0.00001 0.00001 1.88329 A49 1.88558 0.00000 0.00001 0.00001 0.00002 1.88561 D1 3.06265 -0.00000 0.00027 -0.00009 0.00018 3.06283 D2 -1.14983 -0.00000 0.00013 -0.00004 0.00009 -1.14975 D3 0.95738 -0.00000 0.00025 -0.00008 0.00018 0.95756 D4 1.15998 -0.00000 0.00028 -0.00003 0.00026 1.16024 D5 -3.05250 0.00000 0.00014 0.00002 0.00017 -3.05233 D6 -0.94528 -0.00000 0.00027 -0.00001 0.00026 -0.94503 D7 -0.98906 0.00000 0.00035 -0.00001 0.00034 -0.98872 D8 1.08165 0.00000 0.00021 0.00004 0.00024 1.08189 D9 -3.09432 0.00000 0.00033 0.00001 0.00034 -3.09399 D10 -3.06265 0.00000 -0.00027 0.00009 -0.00018 -3.06283 D11 -0.95738 0.00000 -0.00025 0.00008 -0.00018 -0.95756 D12 1.14983 0.00000 -0.00013 0.00004 -0.00009 1.14975 D13 -1.15998 0.00000 -0.00028 0.00003 -0.00026 -1.16024 D14 0.94528 0.00000 -0.00027 0.00001 -0.00026 0.94503 D15 3.05250 -0.00000 -0.00014 -0.00002 -0.00017 3.05233 D16 0.98906 -0.00000 -0.00035 0.00001 -0.00034 0.98872 D17 3.09432 -0.00000 -0.00033 -0.00001 -0.00034 3.09399 D18 -1.08165 -0.00000 -0.00021 -0.00004 -0.00024 -1.08189 D19 3.05853 -0.00000 0.00005 -0.00003 0.00003 3.05856 D20 -1.16014 -0.00001 0.00005 -0.00011 -0.00006 -1.16020 D21 0.94919 -0.00001 0.00005 -0.00007 -0.00002 0.94918 D22 1.16014 0.00001 -0.00005 0.00011 0.00006 1.16020 D23 -3.05853 0.00000 -0.00005 0.00003 -0.00003 -3.05856 D24 -0.94919 0.00001 -0.00005 0.00007 0.00002 -0.94918 D25 -1.03226 0.00000 0.00000 0.00004 0.00004 -1.03221 D26 1.03226 -0.00000 -0.00000 -0.00004 -0.00004 1.03221 D27 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D28 -1.06290 0.00000 -0.00007 0.00000 -0.00007 -1.06298 D29 1.06290 -0.00000 0.00007 -0.00000 0.00007 1.06298 D30 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D32 -1.06290 0.00000 -0.00007 0.00000 -0.00007 -1.06298 D33 1.06290 -0.00000 0.00007 -0.00000 0.00007 1.06298 D34 -1.03226 0.00000 0.00000 0.00004 0.00004 -1.03221 D35 1.03226 -0.00000 -0.00000 -0.00004 -0.00004 1.03221 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.05853 -0.00000 0.00005 -0.00003 0.00003 3.05856 D38 -1.16014 -0.00001 0.00005 -0.00011 -0.00006 -1.16020 D39 0.94919 -0.00001 0.00005 -0.00007 -0.00002 0.94918 D40 1.16014 0.00001 -0.00005 0.00011 0.00006 1.16020 D41 -3.05853 0.00000 -0.00005 0.00003 -0.00003 -3.05856 D42 -0.94919 0.00001 -0.00005 0.00007 0.00002 -0.94918 D43 1.08165 0.00000 0.00021 0.00004 0.00024 1.08189 D44 -3.09432 0.00000 0.00033 0.00001 0.00034 -3.09399 D45 -0.98906 0.00000 0.00035 -0.00001 0.00034 -0.98872 D46 -3.05250 0.00000 0.00014 0.00002 0.00017 -3.05233 D47 -0.94528 -0.00000 0.00027 -0.00001 0.00026 -0.94503 D48 1.15998 -0.00000 0.00028 -0.00003 0.00026 1.16024 D49 -1.14983 -0.00000 0.00013 -0.00004 0.00009 -1.14975 D50 0.95738 -0.00000 0.00025 -0.00008 0.00018 0.95756 D51 3.06265 -0.00000 0.00027 -0.00009 0.00018 3.06283 D52 -1.08165 -0.00000 -0.00021 -0.00004 -0.00024 -1.08189 D53 0.98906 -0.00000 -0.00035 0.00001 -0.00034 0.98872 D54 3.09432 -0.00000 -0.00033 -0.00001 -0.00034 3.09399 D55 3.05250 -0.00000 -0.00014 -0.00002 -0.00017 3.05233 D56 -1.15998 0.00000 -0.00028 0.00003 -0.00026 -1.16024 D57 0.94528 0.00000 -0.00027 0.00001 -0.00026 0.94503 D58 1.14983 0.00000 -0.00013 0.00004 -0.00009 1.14975 D59 -3.06265 0.00000 -0.00027 0.00009 -0.00018 -3.06283 D60 -0.95738 0.00000 -0.00025 0.00008 -0.00018 -0.95756 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002288 0.001800 NO RMS Displacement 0.000808 0.001200 YES Predicted change in Energy=-5.383359D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.001218 -0.000805 -0.000900 2 6 0 0.004224 0.007813 1.918433 3 1 0 1.031577 0.008513 2.297132 4 1 0 -0.485182 0.908984 2.302869 5 1 0 -0.512754 -0.862833 2.340447 6 6 0 -1.856548 -0.147626 -0.460324 7 1 0 -1.973768 -0.242538 -1.544814 8 1 0 -2.335501 -1.015096 0.010301 9 1 0 -2.404508 0.748654 -0.150741 10 6 0 0.738572 -1.703063 -0.466458 11 1 0 0.704172 -1.846596 -1.551382 12 1 0 1.789527 -1.755931 -0.163896 13 1 0 0.205158 -2.537027 0.005298 14 7 0 0.818108 1.236255 -0.720744 15 14 0 0.995220 2.856347 -0.965154 16 6 0 2.458619 3.241025 -2.135029 17 1 0 3.390888 2.847008 -1.717332 18 1 0 2.305533 2.756343 -3.104819 19 1 0 2.589349 4.316073 -2.307541 20 6 0 -0.503027 3.742922 -1.773338 21 1 0 -1.389701 3.665604 -1.135176 22 1 0 -0.309847 4.807425 -1.954730 23 1 0 -0.750011 3.275019 -2.731947 24 6 0 1.357745 3.898362 0.605419 25 1 0 0.529625 3.825935 1.318434 26 1 0 2.255334 3.526071 1.109998 27 1 0 1.512900 4.959688 0.375416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.919354 0.000000 3 H 2.518467 1.094928 0.000000 4 H 2.524214 1.095180 1.763927 0.000000 5 H 2.547384 1.096990 1.773718 1.772430 0.000000 6 C 1.919354 3.024090 3.996149 3.260723 3.187730 7 H 2.518467 3.996149 4.884227 4.283289 4.196973 8 H 2.547384 3.187730 4.196973 3.518755 2.962292 9 H 2.524214 3.260723 4.283289 3.119250 3.518755 10 C 1.912621 3.025570 3.263859 3.998693 3.185988 11 H 2.510993 3.996045 4.284820 4.884981 4.194643 12 H 2.510993 3.261011 3.121603 4.284974 3.517080 13 H 2.544416 3.190089 3.523527 4.198856 2.961628 14 N 1.647969 3.022703 3.265041 3.308763 3.943128 15 Si 3.175082 4.172684 4.330588 4.082131 5.199354 16 C 4.593777 5.736572 5.668300 5.813718 6.760221 17 H 4.748268 5.722701 5.453377 5.911165 6.742916 18 H 4.748268 6.171183 6.193109 6.359553 7.119838 19 H 5.536647 6.565275 6.494978 6.505142 7.618918 20 C 4.172684 5.276127 5.733196 4.964573 6.175460 21 H 4.082131 4.964573 5.569348 4.498585 5.775442 22 H 5.199354 6.175460 6.550366 5.775442 7.116287 23 H 4.330588 5.733196 6.255857 5.569348 6.550366 24 C 4.172684 4.323470 4.254315 3.900525 5.401672 25 H 4.082131 3.900525 3.972721 3.241534 4.910764 26 H 4.330588 4.254315 3.908974 3.972721 5.332803 27 H 5.199354 5.401672 5.332803 4.910764 6.470422 6 7 8 9 10 6 C 0.000000 7 H 1.094928 0.000000 8 H 1.096990 1.773718 0.000000 9 H 1.095180 1.763927 1.772430 0.000000 10 C 3.025570 3.263859 3.185988 3.998693 0.000000 11 H 3.261011 3.121603 3.517080 4.284974 1.094918 12 H 3.996045 4.284820 4.194643 4.884981 1.094918 13 H 3.190089 3.523527 2.961628 4.198856 1.096622 14 N 3.022703 3.265041 3.943128 3.308763 2.951369 15 Si 4.172684 4.330588 5.199354 4.082131 4.593777 16 C 5.736572 5.668300 6.760221 5.813718 5.494242 17 H 6.171183 6.193109 7.119838 6.359553 5.413189 18 H 5.722701 5.453377 6.742916 5.911165 5.413189 19 H 6.565275 6.494978 7.618918 6.505142 6.560866 20 C 4.323470 4.254315 5.401672 3.900525 5.736572 21 H 3.900525 3.972721 4.910764 3.241534 5.813718 22 H 5.401672 5.332803 6.470422 4.910764 6.760221 23 H 4.254315 3.908974 5.332803 3.972721 5.668300 24 C 5.276127 5.733196 6.175460 4.964573 5.736572 25 H 4.964573 5.569348 5.775442 4.498585 5.813718 26 H 5.733196 6.255857 6.550366 5.569348 5.668300 27 H 6.175460 6.550366 7.116287 5.775442 6.760221 11 12 13 14 15 11 H 0.000000 12 H 1.763897 0.000000 13 H 1.774532 1.774532 0.000000 14 N 3.194826 3.194826 3.891080 0.000000 15 Si 4.748268 4.748268 5.536647 1.647969 0.000000 16 C 5.413189 5.413189 6.560866 2.951369 1.912621 17 H 5.410721 5.115132 6.488772 3.194826 2.510993 18 H 5.115132 5.410721 6.488772 3.194826 2.510993 19 H 6.488772 6.488772 7.615679 3.891080 2.544416 20 C 5.722701 6.171183 6.565275 3.022703 1.919354 21 H 5.911165 6.359553 6.505142 3.308763 2.524214 22 H 6.742916 7.119838 7.618918 3.943128 2.547384 23 H 5.453377 6.193109 6.494978 3.265041 2.518467 24 C 6.171183 5.722701 6.565275 3.022703 1.919354 25 H 6.359553 5.911165 6.505142 3.308763 2.524214 26 H 6.193109 5.453377 6.494978 3.265041 2.518467 27 H 7.119838 6.742916 7.618918 3.943128 2.547384 16 17 18 19 20 16 C 0.000000 17 H 1.094918 0.000000 18 H 1.094918 1.763897 0.000000 19 H 1.096622 1.774532 1.774532 0.000000 20 C 3.025570 3.996045 3.261011 3.190089 0.000000 21 H 3.998693 4.884981 4.284974 4.198856 1.095180 22 H 3.185988 4.194643 3.517080 2.961628 1.096990 23 H 3.263859 4.284820 3.121603 3.523527 1.094928 24 C 3.025570 3.261011 3.996045 3.190089 3.024090 25 H 3.998693 4.284974 4.884981 4.198856 3.260723 26 H 3.263859 3.121603 4.284820 3.523527 3.996149 27 H 3.185988 3.517080 4.194643 2.961628 3.187730 21 22 23 24 25 21 H 0.000000 22 H 1.772430 0.000000 23 H 1.763927 1.773718 0.000000 24 C 3.260723 3.187730 3.996149 0.000000 25 H 3.119250 3.518755 4.283289 1.095180 0.000000 26 H 4.283289 4.196973 4.884227 1.094928 1.763927 27 H 3.518755 2.962292 4.196973 1.096990 1.772430 26 27 26 H 0.000000 27 H 1.773718 0.000000 Stoichiometry C6H18NSi2(1-) Framework group C2V[C2(N),SGV(C2H2Si2),X(C4H16)] Deg. of freedom 21 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 1.587541 0.082537 2 6 0 1.512045 2.161735 -0.950876 3 1 0 2.442114 1.954487 -0.411536 4 1 0 1.559625 1.620767 -1.901933 5 1 0 1.481146 3.235211 -1.174664 6 6 0 -1.512045 2.161735 -0.950876 7 1 0 -2.442114 1.954487 -0.411536 8 1 0 -1.481146 3.235211 -1.174664 9 1 0 -1.559625 1.620767 -1.901933 10 6 0 0.000000 2.747121 1.603554 11 1 0 -0.881949 2.557566 2.224102 12 1 0 0.881949 2.557566 2.224102 13 1 0 0.000000 3.807840 1.325245 14 7 0 0.000000 -0.000000 0.524710 15 14 0 -0.000000 -1.587541 0.082537 16 6 0 -0.000000 -2.747121 1.603554 17 1 0 0.881949 -2.557566 2.224102 18 1 0 -0.881949 -2.557566 2.224102 19 1 0 -0.000000 -3.807840 1.325245 20 6 0 -1.512045 -2.161735 -0.950876 21 1 0 -1.559625 -1.620767 -1.901933 22 1 0 -1.481146 -3.235211 -1.174664 23 1 0 -2.442114 -1.954487 -0.411536 24 6 0 1.512045 -2.161735 -0.950876 25 1 0 1.559625 -1.620767 -1.901933 26 1 0 2.442114 -1.954487 -0.411536 27 1 0 1.481146 -3.235211 -1.174664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6345117 0.6134350 0.6119896 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 121 symmetry adapted cartesian basis functions of A1 symmetry. There are 74 symmetry adapted cartesian basis functions of A2 symmetry. There are 78 symmetry adapted cartesian basis functions of B1 symmetry. There are 112 symmetry adapted cartesian basis functions of B2 symmetry. There are 113 symmetry adapted basis functions of A1 symmetry. There are 72 symmetry adapted basis functions of A2 symmetry. There are 76 symmetry adapted basis functions of B1 symmetry. There are 106 symmetry adapted basis functions of B2 symmetry. 367 basis functions, 550 primitive gaussians, 385 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 649.5304532580 Hartrees. NAtoms= 27 NActive= 27 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 367 RedAO= T EigKep= 2.59D-05 NBF= 113 72 76 106 NBsUse= 367 1.00D-06 EigRej= -1.00D+00 NBFU= 113 72 76 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199547/Gau-595448.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A2) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -873.527782340 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000020706 -0.000002262 0.000016345 2 6 0.000002922 0.000010764 0.000002482 3 1 -0.000003342 -0.000001210 0.000008023 4 1 0.000000861 -0.000001180 0.000002592 5 1 -0.000002797 -0.000003770 -0.000012517 6 6 -0.000002374 0.000010321 -0.000004288 7 1 -0.000008501 -0.000001641 0.000001428 8 1 0.000011676 -0.000002561 0.000005985 9 1 -0.000002226 -0.000001438 -0.000001354 10 6 0.000017179 -0.000013284 -0.000012570 11 1 0.000001968 0.000004750 0.000020599 12 1 -0.000019763 0.000002934 -0.000007181 13 1 0.000003738 0.000002300 -0.000003074 14 7 0.000037506 -0.000022455 -0.000027871 15 14 -0.000012265 0.000022001 0.000008156 16 6 0.000018906 -0.000008320 -0.000014246 17 1 -0.000018908 0.000005392 -0.000008011 18 1 0.000002823 0.000007207 0.000019770 19 1 0.000001125 -0.000005211 -0.000000540 20 6 -0.000008539 -0.000007401 0.000001693 21 1 -0.000001237 0.000001405 -0.000002313 22 1 0.000011968 -0.000001721 0.000005702 23 1 -0.000005639 0.000006586 -0.000001349 24 6 -0.000003244 -0.000006959 0.000008463 25 1 0.000001850 0.000001663 0.000001633 26 1 -0.000000480 0.000007017 0.000005246 27 1 -0.000002505 -0.000002930 -0.000012800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037506 RMS 0.000010417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047601 RMS 0.000008651 Search for a local minimum. Step number 7 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.89D-08 DEPred=-5.38D-08 R= 1.47D+00 Trust test= 1.47D+00 RLast= 2.03D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.00410 0.00501 0.00501 0.00501 0.00601 Eigenvalues --- 0.00601 0.02502 0.03724 0.03724 0.04677 Eigenvalues --- 0.05419 0.05465 0.05465 0.05465 0.05498 Eigenvalues --- 0.05519 0.05519 0.05707 0.05707 0.05707 Eigenvalues --- 0.05820 0.05826 0.05970 0.05970 0.06177 Eigenvalues --- 0.06494 0.07001 0.13596 0.15261 0.15261 Eigenvalues --- 0.15561 0.15885 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16020 0.16095 0.17451 0.18548 Eigenvalues --- 0.18548 0.18548 0.18927 0.18931 0.21561 Eigenvalues --- 0.34007 0.34007 0.34007 0.34017 0.34017 Eigenvalues --- 0.34017 0.34021 0.34060 0.34147 0.34220 Eigenvalues --- 0.34220 0.34220 0.34248 0.34249 0.34249 Eigenvalues --- 0.34249 0.35056 0.38468 0.43187 0.46883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-9.92209679D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.81770 -0.81770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00078182 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.94D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62705 0.00000 0.00006 0.00002 0.00007 3.62713 R2 3.62705 0.00000 0.00006 0.00002 0.00007 3.62713 R3 3.61433 0.00000 0.00004 0.00002 0.00007 3.61440 R4 3.11421 0.00001 0.00002 0.00003 0.00005 3.11426 R5 2.06911 -0.00000 0.00001 -0.00000 0.00001 2.06913 R6 2.06959 -0.00000 0.00001 0.00000 0.00001 2.06960 R7 2.07301 -0.00000 -0.00002 -0.00000 -0.00003 2.07298 R8 2.06911 -0.00000 0.00001 -0.00000 0.00001 2.06913 R9 2.07301 -0.00000 -0.00002 -0.00000 -0.00003 2.07298 R10 2.06959 -0.00000 0.00001 0.00000 0.00001 2.06960 R11 2.06909 -0.00002 0.00001 -0.00004 -0.00002 2.06907 R12 2.06909 -0.00002 0.00001 -0.00004 -0.00002 2.06907 R13 2.07232 -0.00000 -0.00003 -0.00001 -0.00005 2.07227 R14 3.11421 0.00001 0.00002 0.00003 0.00005 3.11426 R15 3.61433 0.00000 0.00004 0.00002 0.00007 3.61440 R16 3.62705 0.00000 0.00006 0.00002 0.00007 3.62713 R17 3.62705 0.00000 0.00006 0.00002 0.00007 3.62713 R18 2.06909 -0.00002 0.00001 -0.00004 -0.00002 2.06907 R19 2.06909 -0.00002 0.00001 -0.00004 -0.00002 2.06907 R20 2.07232 -0.00000 -0.00003 -0.00001 -0.00005 2.07227 R21 2.06959 -0.00000 0.00001 0.00000 0.00001 2.06960 R22 2.07301 -0.00000 -0.00002 -0.00000 -0.00003 2.07298 R23 2.06911 -0.00000 0.00001 -0.00000 0.00001 2.06913 R24 2.06959 -0.00000 0.00001 0.00000 0.00001 2.06960 R25 2.06911 -0.00000 0.00001 -0.00000 0.00001 2.06913 R26 2.07301 -0.00000 -0.00002 -0.00000 -0.00003 2.07298 A1 1.81442 -0.00001 0.00000 -0.00011 -0.00010 1.81432 A2 1.82018 0.00000 -0.00005 0.00000 -0.00005 1.82013 A3 2.01823 0.00001 0.00006 0.00007 0.00014 2.01837 A4 1.82018 0.00000 -0.00005 0.00000 -0.00005 1.82013 A5 2.01823 0.00001 0.00006 0.00007 0.00014 2.01837 A6 1.95053 -0.00001 -0.00005 -0.00006 -0.00011 1.95042 A7 1.92552 0.00002 -0.00010 0.00009 -0.00001 1.92552 A8 1.93266 0.00001 0.00003 0.00004 0.00008 1.93273 A9 1.96102 -0.00002 0.00006 -0.00014 -0.00007 1.96095 A10 1.87272 -0.00001 -0.00003 0.00000 -0.00002 1.87270 A11 1.88561 0.00000 0.00002 0.00000 0.00002 1.88563 A12 1.88329 0.00001 0.00001 0.00000 0.00001 1.88330 A13 1.92552 0.00002 -0.00010 0.00009 -0.00001 1.92552 A14 1.96102 -0.00002 0.00006 -0.00014 -0.00007 1.96095 A15 1.93266 0.00001 0.00003 0.00004 0.00008 1.93273 A16 1.88561 0.00000 0.00002 0.00000 0.00002 1.88563 A17 1.87272 -0.00001 -0.00003 0.00000 -0.00002 1.87270 A18 1.88329 0.00001 0.00001 0.00000 0.00001 1.88330 A19 1.92384 -0.00000 -0.00004 -0.00003 -0.00006 1.92377 A20 1.92384 -0.00000 -0.00004 -0.00003 -0.00006 1.92377 A21 1.96557 0.00000 -0.00002 0.00003 0.00002 1.96559 A22 1.87301 0.00000 -0.00002 -0.00001 -0.00004 1.87298 A23 1.88735 0.00000 0.00006 0.00002 0.00007 1.88742 A24 1.88735 0.00000 0.00006 0.00002 0.00007 1.88742 A25 2.59831 -0.00005 -0.00110 -0.00035 -0.00145 2.59686 A26 1.95053 -0.00001 -0.00005 -0.00006 -0.00011 1.95042 A27 2.01823 0.00001 0.00006 0.00007 0.00014 2.01837 A28 2.01823 0.00001 0.00006 0.00007 0.00014 2.01837 A29 1.82018 0.00000 -0.00005 0.00000 -0.00005 1.82013 A30 1.82018 0.00000 -0.00005 0.00000 -0.00005 1.82013 A31 1.81442 -0.00001 0.00000 -0.00011 -0.00010 1.81432 A32 1.92384 -0.00000 -0.00004 -0.00003 -0.00006 1.92377 A33 1.92384 -0.00000 -0.00004 -0.00003 -0.00006 1.92377 A34 1.96557 0.00000 -0.00002 0.00003 0.00002 1.96559 A35 1.87301 0.00000 -0.00002 -0.00001 -0.00004 1.87298 A36 1.88735 0.00000 0.00006 0.00002 0.00007 1.88742 A37 1.88735 0.00000 0.00006 0.00002 0.00007 1.88742 A38 1.93266 0.00001 0.00003 0.00004 0.00008 1.93273 A39 1.96102 -0.00002 0.00006 -0.00014 -0.00007 1.96095 A40 1.92552 0.00002 -0.00010 0.00009 -0.00001 1.92552 A41 1.88329 0.00001 0.00001 0.00000 0.00001 1.88330 A42 1.87272 -0.00001 -0.00003 0.00000 -0.00002 1.87270 A43 1.88561 0.00000 0.00002 0.00000 0.00002 1.88563 A44 1.93266 0.00001 0.00003 0.00004 0.00008 1.93273 A45 1.92552 0.00002 -0.00010 0.00009 -0.00001 1.92552 A46 1.96102 -0.00002 0.00006 -0.00014 -0.00007 1.96095 A47 1.87272 -0.00001 -0.00003 0.00000 -0.00002 1.87270 A48 1.88329 0.00001 0.00001 0.00000 0.00001 1.88330 A49 1.88561 0.00000 0.00002 0.00000 0.00002 1.88563 D1 3.06283 -0.00000 0.00014 -0.00013 0.00002 3.06284 D2 -1.14975 0.00000 0.00007 -0.00004 0.00003 -1.14972 D3 0.95756 -0.00000 0.00015 -0.00010 0.00004 0.95760 D4 1.16024 -0.00000 0.00021 -0.00009 0.00012 1.16036 D5 -3.05233 0.00000 0.00014 -0.00000 0.00013 -3.05220 D6 -0.94503 -0.00000 0.00021 -0.00006 0.00015 -0.94488 D7 -0.98872 -0.00000 0.00027 -0.00007 0.00021 -0.98851 D8 1.08189 0.00001 0.00020 0.00002 0.00022 1.08211 D9 -3.09399 0.00000 0.00028 -0.00004 0.00024 -3.09375 D10 -3.06283 0.00000 -0.00014 0.00013 -0.00002 -3.06284 D11 -0.95756 0.00000 -0.00015 0.00010 -0.00004 -0.95760 D12 1.14975 -0.00000 -0.00007 0.00004 -0.00003 1.14972 D13 -1.16024 0.00000 -0.00021 0.00009 -0.00012 -1.16036 D14 0.94503 0.00000 -0.00021 0.00006 -0.00015 0.94488 D15 3.05233 -0.00000 -0.00014 0.00000 -0.00013 3.05220 D16 0.98872 0.00000 -0.00027 0.00007 -0.00021 0.98851 D17 3.09399 -0.00000 -0.00028 0.00004 -0.00024 3.09375 D18 -1.08189 -0.00001 -0.00020 -0.00002 -0.00022 -1.08211 D19 3.05856 -0.00000 0.00002 -0.00003 -0.00001 3.05854 D20 -1.16020 -0.00001 -0.00005 -0.00008 -0.00014 -1.16034 D21 0.94918 -0.00001 -0.00001 -0.00006 -0.00007 0.94910 D22 1.16020 0.00001 0.00005 0.00008 0.00014 1.16034 D23 -3.05856 0.00000 -0.00002 0.00003 0.00001 -3.05854 D24 -0.94918 0.00001 0.00001 0.00006 0.00007 -0.94910 D25 -1.03221 0.00000 0.00004 0.00003 0.00006 -1.03215 D26 1.03221 -0.00000 -0.00004 -0.00003 -0.00006 1.03215 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.06298 0.00000 -0.00006 0.00001 -0.00005 -1.06302 D29 1.06298 -0.00000 0.00006 -0.00001 0.00005 1.06302 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -1.06298 0.00000 -0.00006 0.00001 -0.00005 -1.06302 D33 1.06298 -0.00000 0.00006 -0.00001 0.00005 1.06302 D34 -1.03221 0.00000 0.00004 0.00003 0.00006 -1.03215 D35 1.03221 -0.00000 -0.00004 -0.00003 -0.00006 1.03215 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.05856 -0.00000 0.00002 -0.00003 -0.00001 3.05854 D38 -1.16020 -0.00001 -0.00005 -0.00008 -0.00014 -1.16034 D39 0.94918 -0.00001 -0.00001 -0.00006 -0.00007 0.94910 D40 1.16020 0.00001 0.00005 0.00008 0.00014 1.16034 D41 -3.05856 0.00000 -0.00002 0.00003 0.00001 -3.05854 D42 -0.94918 0.00001 0.00001 0.00006 0.00007 -0.94910 D43 1.08189 0.00001 0.00020 0.00002 0.00022 1.08211 D44 -3.09399 0.00000 0.00028 -0.00004 0.00024 -3.09375 D45 -0.98872 -0.00000 0.00027 -0.00007 0.00021 -0.98851 D46 -3.05233 0.00000 0.00014 -0.00000 0.00013 -3.05220 D47 -0.94503 -0.00000 0.00021 -0.00006 0.00015 -0.94488 D48 1.16024 -0.00000 0.00021 -0.00009 0.00012 1.16036 D49 -1.14975 0.00000 0.00007 -0.00004 0.00003 -1.14972 D50 0.95756 -0.00000 0.00015 -0.00010 0.00004 0.95760 D51 3.06283 -0.00000 0.00014 -0.00013 0.00002 3.06284 D52 -1.08189 -0.00001 -0.00020 -0.00002 -0.00022 -1.08211 D53 0.98872 0.00000 -0.00027 0.00007 -0.00021 0.98851 D54 3.09399 -0.00000 -0.00028 0.00004 -0.00024 3.09375 D55 3.05233 -0.00000 -0.00014 0.00000 -0.00013 3.05220 D56 -1.16024 0.00000 -0.00021 0.00009 -0.00012 -1.16036 D57 0.94503 0.00000 -0.00021 0.00006 -0.00015 0.94488 D58 1.14975 -0.00000 -0.00007 0.00004 -0.00003 1.14972 D59 -3.06283 0.00000 -0.00014 0.00013 -0.00002 -3.06284 D60 -0.95756 0.00000 -0.00015 0.00010 -0.00004 -0.95760 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002267 0.001800 NO RMS Displacement 0.000782 0.001200 YES Predicted change in Energy=-4.961068D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.001630 -0.000731 -0.001227 2 6 0 0.004491 0.008478 1.918141 3 1 0 1.031824 0.008901 2.296913 4 1 0 -0.484601 0.909927 2.302341 5 1 0 -0.512838 -0.861870 2.340304 6 6 0 -1.856243 -0.146959 -0.460567 7 1 0 -1.973521 -0.242151 -1.545032 8 1 0 -2.335443 -1.014121 0.010339 9 1 0 -2.403915 0.749597 -0.151254 10 6 0 0.738187 -1.703555 -0.466125 11 1 0 0.703780 -1.847392 -1.550995 12 1 0 1.789108 -1.756729 -0.163544 13 1 0 0.204376 -2.537074 0.005912 14 7 0 0.819266 1.235561 -0.721605 15 14 0 0.995448 2.855890 -0.965302 16 6 0 2.458650 3.241729 -2.135099 17 1 0 3.391068 2.847931 -1.717562 18 1 0 2.305740 2.757268 -3.105013 19 1 0 2.588865 4.316878 -2.307214 20 6 0 -0.503204 3.742204 -1.773113 21 1 0 -1.389854 3.664405 -1.134967 22 1 0 -0.310343 4.806809 -1.954156 23 1 0 -0.750072 3.274520 -2.731867 24 6 0 1.357530 3.897641 0.605595 25 1 0 0.529460 3.824735 1.318628 26 1 0 2.255273 3.525572 1.110078 27 1 0 1.512262 4.959061 0.375809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.919392 0.000000 3 H 2.518499 1.094934 0.000000 4 H 2.524311 1.095185 1.763922 0.000000 5 H 2.547352 1.096976 1.773726 1.772428 0.000000 6 C 1.919392 3.024028 3.996113 3.260685 3.187587 7 H 2.518499 3.996113 4.884226 4.283275 4.196842 8 H 2.547352 3.187587 4.196842 3.518644 2.962061 9 H 2.524311 3.260685 4.283275 3.119230 3.518644 10 C 1.912656 3.025572 3.263909 3.998737 3.185834 11 H 2.510967 3.996019 4.284838 4.885003 4.194475 12 H 2.510967 3.261016 3.121663 4.285020 3.516956 13 H 2.544444 3.190048 3.523541 4.198820 2.961434 14 N 1.647997 3.022888 3.265169 3.309133 3.943223 15 Si 3.174492 4.171810 4.329979 4.081031 5.198433 16 C 4.593898 5.736337 5.668309 5.812994 6.760066 17 H 4.748576 5.722738 5.453635 5.910693 6.743099 18 H 4.748576 6.171197 6.193318 6.359100 7.119973 19 H 5.536526 6.564673 6.494693 6.503962 7.618361 20 C 4.171810 5.274829 5.732274 4.963010 6.173960 21 H 4.081031 4.963010 5.568216 4.496856 5.773545 22 H 5.198433 6.173960 6.549269 5.773545 7.114584 23 H 4.329979 5.732274 6.255241 5.568216 6.549269 24 C 4.171810 4.321930 4.253109 3.898567 5.400040 25 H 4.081031 3.898567 3.971146 3.239154 4.908612 26 H 4.329979 4.253109 3.907989 3.971146 5.331561 27 H 5.198433 5.400040 5.331561 4.908612 6.468656 6 7 8 9 10 6 C 0.000000 7 H 1.094934 0.000000 8 H 1.096976 1.773726 0.000000 9 H 1.095185 1.763922 1.772428 0.000000 10 C 3.025572 3.263909 3.185834 3.998737 0.000000 11 H 3.261016 3.121663 3.516956 4.285020 1.094905 12 H 3.996019 4.284838 4.194475 4.885003 1.094905 13 H 3.190048 3.523541 2.961434 4.198820 1.096598 14 N 3.022888 3.265169 3.943223 3.309133 2.951313 15 Si 4.171810 4.329979 5.198433 4.081031 4.593898 16 C 5.736337 5.668309 6.760066 5.812994 5.495570 17 H 6.171197 6.193318 7.119973 6.359100 5.414785 18 H 5.722738 5.453635 6.743099 5.910693 5.414785 19 H 6.564673 6.494693 7.618361 6.503962 6.562030 20 C 4.321930 4.253109 5.400040 3.898567 5.736337 21 H 3.898567 3.971146 4.908612 3.239154 5.812994 22 H 5.400040 5.331561 6.468656 4.908612 6.760066 23 H 4.253109 3.907989 5.331561 3.971146 5.668309 24 C 5.274829 5.732274 6.173960 4.963010 5.736337 25 H 4.963010 5.568216 5.773545 4.496856 5.812994 26 H 5.732274 6.255241 6.549269 5.568216 5.668309 27 H 6.173960 6.549269 7.114584 5.773545 6.760066 11 12 13 14 15 11 H 0.000000 12 H 1.763853 0.000000 13 H 1.774550 1.774550 0.000000 14 N 3.194656 3.194656 3.891035 0.000000 15 Si 4.748576 4.748576 5.536526 1.647997 0.000000 16 C 5.414785 5.414785 6.562030 2.951313 1.912656 17 H 5.412515 5.117044 6.490273 3.194656 2.510967 18 H 5.117044 5.412515 6.490273 3.194656 2.510967 19 H 6.490273 6.490273 7.616627 3.891035 2.544444 20 C 5.722738 6.171197 6.564673 3.022888 1.919392 21 H 5.910693 6.359100 6.503962 3.309133 2.524311 22 H 6.743099 7.119973 7.618361 3.943223 2.547352 23 H 5.453635 6.193318 6.494693 3.265169 2.518499 24 C 6.171197 5.722738 6.564673 3.022888 1.919392 25 H 6.359100 5.910693 6.503962 3.309133 2.524311 26 H 6.193318 5.453635 6.494693 3.265169 2.518499 27 H 7.119973 6.743099 7.618361 3.943223 2.547352 16 17 18 19 20 16 C 0.000000 17 H 1.094905 0.000000 18 H 1.094905 1.763853 0.000000 19 H 1.096598 1.774550 1.774550 0.000000 20 C 3.025572 3.996019 3.261016 3.190048 0.000000 21 H 3.998737 4.885003 4.285020 4.198820 1.095185 22 H 3.185834 4.194475 3.516956 2.961434 1.096976 23 H 3.263909 4.284838 3.121663 3.523541 1.094934 24 C 3.025572 3.261016 3.996019 3.190048 3.024028 25 H 3.998737 4.285020 4.885003 4.198820 3.260685 26 H 3.263909 3.121663 4.284838 3.523541 3.996113 27 H 3.185834 3.516956 4.194475 2.961434 3.187587 21 22 23 24 25 21 H 0.000000 22 H 1.772428 0.000000 23 H 1.763922 1.773726 0.000000 24 C 3.260685 3.187587 3.996113 0.000000 25 H 3.119230 3.518644 4.283275 1.095185 0.000000 26 H 4.283275 4.196842 4.884226 1.094934 1.763922 27 H 3.518644 2.962061 4.196842 1.096976 1.772428 26 27 26 H 0.000000 27 H 1.773726 0.000000 Stoichiometry C6H18NSi2(1-) Framework group C2V[C2(N),SGV(C2H2Si2),X(C4H16)] Deg. of freedom 21 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 1.587246 0.082755 2 6 0 1.512014 2.160965 -0.951038 3 1 0 2.442113 1.953995 -0.411631 4 1 0 1.559615 1.619577 -1.901860 5 1 0 1.481031 3.234328 -1.175288 6 6 0 -1.512014 2.160965 -0.951038 7 1 0 -2.442113 1.953995 -0.411631 8 1 0 -1.481031 3.234328 -1.175288 9 1 0 -1.559615 1.619577 -1.901860 10 6 0 0.000000 2.747785 1.603086 11 1 0 -0.881926 2.558522 2.223733 12 1 0 0.881926 2.558522 2.223733 13 1 0 0.000000 3.808314 1.324147 14 7 0 -0.000000 0.000000 0.526088 15 14 0 -0.000000 -1.587246 0.082755 16 6 0 -0.000000 -2.747785 1.603086 17 1 0 0.881926 -2.558522 2.223733 18 1 0 -0.881926 -2.558522 2.223733 19 1 0 -0.000000 -3.808314 1.324147 20 6 0 -1.512014 -2.160965 -0.951038 21 1 0 -1.559615 -1.619577 -1.901860 22 1 0 -1.481031 -3.234328 -1.175288 23 1 0 -2.442113 -1.953995 -0.411631 24 6 0 1.512014 -2.160965 -0.951038 25 1 0 1.559615 -1.619577 -1.901860 26 1 0 2.442113 -1.953995 -0.411631 27 1 0 1.481031 -3.234328 -1.175288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6345793 0.6135471 0.6121009 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 121 symmetry adapted cartesian basis functions of A1 symmetry. There are 74 symmetry adapted cartesian basis functions of A2 symmetry. There are 78 symmetry adapted cartesian basis functions of B1 symmetry. There are 112 symmetry adapted cartesian basis functions of B2 symmetry. There are 113 symmetry adapted basis functions of A1 symmetry. There are 72 symmetry adapted basis functions of A2 symmetry. There are 76 symmetry adapted basis functions of B1 symmetry. There are 106 symmetry adapted basis functions of B2 symmetry. 367 basis functions, 550 primitive gaussians, 385 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 649.5536368649 Hartrees. NAtoms= 27 NActive= 27 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 367 RedAO= T EigKep= 2.58D-05 NBF= 113 72 76 106 NBsUse= 367 1.00D-06 EigRej= -1.00D+00 NBFU= 113 72 76 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199547/Gau-595448.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A2) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -873.527782410 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000032474 -0.000036640 0.000027797 2 6 0.000014498 0.000023892 -0.000006691 3 1 -0.000006896 -0.000003452 0.000008022 4 1 0.000000603 -0.000003968 0.000000119 5 1 -0.000005545 -0.000008742 -0.000008503 6 6 0.000008485 0.000023389 -0.000014377 7 1 -0.000009222 -0.000003647 0.000005050 8 1 0.000007438 -0.000007657 0.000008094 9 1 0.000000282 -0.000003994 -0.000000291 10 6 0.000017232 0.000018362 -0.000014679 11 1 -0.000001900 -0.000000965 0.000013517 12 1 -0.000013485 -0.000001933 -0.000001293 13 1 0.000000419 -0.000007880 0.000000187 14 7 0.000026420 -0.000015818 -0.000019633 15 14 -0.000000179 0.000056189 -0.000003531 16 6 0.000000717 -0.000029108 0.000001341 17 1 -0.000009999 0.000008089 -0.000004675 18 1 0.000001586 0.000009057 0.000010135 19 1 0.000004812 0.000004748 -0.000004075 20 6 -0.000009090 -0.000027129 0.000002672 21 1 0.000002422 0.000002156 -0.000002367 22 1 0.000011833 0.000004977 0.000003830 23 1 -0.000004399 0.000010215 0.000000372 24 6 -0.000003077 -0.000026627 0.000010359 25 1 0.000002743 0.000002183 -0.000001957 26 1 -0.000002074 0.000010409 0.000003344 27 1 -0.000001150 0.000003892 -0.000012767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056189 RMS 0.000013529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027541 RMS 0.000007668 Search for a local minimum. Step number 8 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.97D-08 DEPred=-4.96D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.82D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00425 0.00501 0.00501 0.00501 0.00601 Eigenvalues --- 0.00601 0.02021 0.03724 0.03724 0.04114 Eigenvalues --- 0.05418 0.05465 0.05465 0.05465 0.05497 Eigenvalues --- 0.05519 0.05519 0.05707 0.05707 0.05707 Eigenvalues --- 0.05827 0.05893 0.05970 0.05970 0.06111 Eigenvalues --- 0.06483 0.07003 0.12288 0.15260 0.15260 Eigenvalues --- 0.15561 0.15908 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16030 0.16062 0.16674 0.18548 Eigenvalues --- 0.18548 0.18548 0.18788 0.18931 0.21542 Eigenvalues --- 0.34007 0.34007 0.34007 0.34017 0.34017 Eigenvalues --- 0.34017 0.34026 0.34060 0.34171 0.34220 Eigenvalues --- 0.34220 0.34220 0.34243 0.34249 0.34249 Eigenvalues --- 0.34249 0.34560 0.36748 0.43187 0.48983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.57786340D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.55261 -0.55261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049561 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.53D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62713 -0.00001 0.00004 -0.00001 0.00003 3.62716 R2 3.62713 -0.00001 0.00004 -0.00001 0.00003 3.62716 R3 3.61440 -0.00001 0.00004 -0.00000 0.00003 3.61443 R4 3.11426 0.00003 0.00003 0.00004 0.00007 3.11433 R5 2.06913 -0.00000 0.00001 -0.00001 0.00000 2.06913 R6 2.06960 -0.00000 0.00001 -0.00000 0.00000 2.06960 R7 2.07298 0.00001 -0.00001 0.00001 -0.00001 2.07298 R8 2.06913 -0.00000 0.00001 -0.00001 0.00000 2.06913 R9 2.07298 0.00001 -0.00001 0.00001 -0.00001 2.07298 R10 2.06960 -0.00000 0.00001 -0.00000 0.00000 2.06960 R11 2.06907 -0.00001 -0.00001 -0.00003 -0.00005 2.06903 R12 2.06907 -0.00001 -0.00001 -0.00003 -0.00005 2.06903 R13 2.07227 0.00001 -0.00003 0.00000 -0.00002 2.07225 R14 3.11426 0.00003 0.00003 0.00004 0.00007 3.11433 R15 3.61440 -0.00001 0.00004 -0.00000 0.00003 3.61443 R16 3.62713 -0.00001 0.00004 -0.00001 0.00003 3.62716 R17 3.62713 -0.00001 0.00004 -0.00001 0.00003 3.62716 R18 2.06907 -0.00001 -0.00001 -0.00003 -0.00005 2.06903 R19 2.06907 -0.00001 -0.00001 -0.00003 -0.00005 2.06903 R20 2.07227 0.00001 -0.00003 0.00000 -0.00002 2.07225 R21 2.06960 -0.00000 0.00001 -0.00000 0.00000 2.06960 R22 2.07298 0.00001 -0.00001 0.00001 -0.00001 2.07298 R23 2.06913 -0.00000 0.00001 -0.00001 0.00000 2.06913 R24 2.06960 -0.00000 0.00001 -0.00000 0.00000 2.06960 R25 2.06913 -0.00000 0.00001 -0.00001 0.00000 2.06913 R26 2.07298 0.00001 -0.00001 0.00001 -0.00001 2.07298 A1 1.81432 -0.00001 -0.00006 -0.00009 -0.00015 1.81417 A2 1.82013 0.00001 -0.00003 0.00002 -0.00001 1.82012 A3 2.01837 0.00000 0.00008 0.00005 0.00013 2.01850 A4 1.82013 0.00001 -0.00003 0.00002 -0.00001 1.82012 A5 2.01837 0.00000 0.00008 0.00005 0.00013 2.01850 A6 1.95042 -0.00001 -0.00006 -0.00005 -0.00011 1.95030 A7 1.92552 0.00002 -0.00000 0.00012 0.00011 1.92563 A8 1.93273 0.00000 0.00004 0.00003 0.00007 1.93281 A9 1.96095 -0.00002 -0.00004 -0.00015 -0.00019 1.96076 A10 1.87270 -0.00001 -0.00001 0.00001 0.00000 1.87270 A11 1.88563 0.00000 0.00001 -0.00001 0.00000 1.88563 A12 1.88330 0.00001 0.00000 -0.00000 0.00000 1.88330 A13 1.92552 0.00002 -0.00000 0.00012 0.00011 1.92563 A14 1.96095 -0.00002 -0.00004 -0.00015 -0.00019 1.96076 A15 1.93273 0.00000 0.00004 0.00003 0.00007 1.93281 A16 1.88563 0.00000 0.00001 -0.00001 0.00000 1.88563 A17 1.87270 -0.00001 -0.00001 0.00001 0.00000 1.87270 A18 1.88330 0.00001 0.00000 -0.00000 0.00000 1.88330 A19 1.92377 0.00000 -0.00003 -0.00001 -0.00004 1.92373 A20 1.92377 0.00000 -0.00003 -0.00001 -0.00004 1.92373 A21 1.96559 0.00001 0.00001 0.00004 0.00005 1.96564 A22 1.87298 0.00000 -0.00002 -0.00000 -0.00002 1.87295 A23 1.88742 -0.00000 0.00004 -0.00001 0.00003 1.88745 A24 1.88742 -0.00000 0.00004 -0.00001 0.00003 1.88745 A25 2.59686 -0.00002 -0.00080 -0.00019 -0.00099 2.59586 A26 1.95042 -0.00001 -0.00006 -0.00005 -0.00011 1.95030 A27 2.01837 0.00000 0.00008 0.00005 0.00013 2.01850 A28 2.01837 0.00000 0.00008 0.00005 0.00013 2.01850 A29 1.82013 0.00001 -0.00003 0.00002 -0.00001 1.82012 A30 1.82013 0.00001 -0.00003 0.00002 -0.00001 1.82012 A31 1.81432 -0.00001 -0.00006 -0.00009 -0.00015 1.81417 A32 1.92377 0.00000 -0.00003 -0.00001 -0.00004 1.92373 A33 1.92377 0.00000 -0.00003 -0.00001 -0.00004 1.92373 A34 1.96559 0.00001 0.00001 0.00004 0.00005 1.96564 A35 1.87298 0.00000 -0.00002 -0.00000 -0.00002 1.87295 A36 1.88742 -0.00000 0.00004 -0.00001 0.00003 1.88745 A37 1.88742 -0.00000 0.00004 -0.00001 0.00003 1.88745 A38 1.93273 0.00000 0.00004 0.00003 0.00007 1.93281 A39 1.96095 -0.00002 -0.00004 -0.00015 -0.00019 1.96076 A40 1.92552 0.00002 -0.00000 0.00012 0.00011 1.92563 A41 1.88330 0.00001 0.00000 -0.00000 0.00000 1.88330 A42 1.87270 -0.00001 -0.00001 0.00001 0.00000 1.87270 A43 1.88563 0.00000 0.00001 -0.00001 0.00000 1.88563 A44 1.93273 0.00000 0.00004 0.00003 0.00007 1.93281 A45 1.92552 0.00002 -0.00000 0.00012 0.00011 1.92563 A46 1.96095 -0.00002 -0.00004 -0.00015 -0.00019 1.96076 A47 1.87270 -0.00001 -0.00001 0.00001 0.00000 1.87270 A48 1.88330 0.00001 0.00000 -0.00000 0.00000 1.88330 A49 1.88563 0.00000 0.00001 -0.00001 0.00000 1.88563 D1 3.06284 -0.00000 0.00001 -0.00016 -0.00015 3.06269 D2 -1.14972 0.00000 0.00002 -0.00005 -0.00003 -1.14975 D3 0.95760 -0.00000 0.00002 -0.00013 -0.00011 0.95750 D4 1.16036 -0.00001 0.00007 -0.00015 -0.00009 1.16027 D5 -3.05220 0.00000 0.00007 -0.00004 0.00003 -3.05216 D6 -0.94488 -0.00000 0.00008 -0.00012 -0.00004 -0.94492 D7 -0.98851 -0.00000 0.00011 -0.00013 -0.00001 -0.98853 D8 1.08211 0.00001 0.00012 -0.00002 0.00011 1.08222 D9 -3.09375 -0.00000 0.00013 -0.00010 0.00003 -3.09372 D10 -3.06284 0.00000 -0.00001 0.00016 0.00015 -3.06269 D11 -0.95760 0.00000 -0.00002 0.00013 0.00011 -0.95750 D12 1.14972 -0.00000 -0.00002 0.00005 0.00003 1.14975 D13 -1.16036 0.00001 -0.00007 0.00015 0.00009 -1.16027 D14 0.94488 0.00000 -0.00008 0.00012 0.00004 0.94492 D15 3.05220 -0.00000 -0.00007 0.00004 -0.00003 3.05216 D16 0.98851 0.00000 -0.00011 0.00013 0.00001 0.98853 D17 3.09375 0.00000 -0.00013 0.00010 -0.00003 3.09372 D18 -1.08211 -0.00001 -0.00012 0.00002 -0.00011 -1.08222 D19 3.05854 -0.00000 -0.00001 -0.00004 -0.00004 3.05850 D20 -1.16034 -0.00000 -0.00007 -0.00005 -0.00013 -1.16046 D21 0.94910 -0.00000 -0.00004 -0.00004 -0.00009 0.94902 D22 1.16034 0.00000 0.00007 0.00005 0.00013 1.16046 D23 -3.05854 0.00000 0.00001 0.00004 0.00004 -3.05850 D24 -0.94910 0.00000 0.00004 0.00004 0.00009 -0.94902 D25 -1.03215 -0.00000 0.00003 0.00001 0.00004 -1.03211 D26 1.03215 0.00000 -0.00003 -0.00001 -0.00004 1.03211 D27 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D28 -1.06302 0.00000 -0.00003 0.00002 -0.00000 -1.06303 D29 1.06302 -0.00000 0.00003 -0.00002 0.00000 1.06303 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.06302 0.00000 -0.00003 0.00002 -0.00000 -1.06303 D33 1.06302 -0.00000 0.00003 -0.00002 0.00000 1.06303 D34 -1.03215 -0.00000 0.00003 0.00001 0.00004 -1.03211 D35 1.03215 0.00000 -0.00003 -0.00001 -0.00004 1.03211 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D37 3.05854 -0.00000 -0.00001 -0.00004 -0.00004 3.05850 D38 -1.16034 -0.00000 -0.00007 -0.00005 -0.00013 -1.16046 D39 0.94910 -0.00000 -0.00004 -0.00004 -0.00009 0.94902 D40 1.16034 0.00000 0.00007 0.00005 0.00013 1.16046 D41 -3.05854 0.00000 0.00001 0.00004 0.00004 -3.05850 D42 -0.94910 0.00000 0.00004 0.00004 0.00009 -0.94902 D43 1.08211 0.00001 0.00012 -0.00002 0.00011 1.08222 D44 -3.09375 -0.00000 0.00013 -0.00010 0.00003 -3.09372 D45 -0.98851 -0.00000 0.00011 -0.00013 -0.00001 -0.98853 D46 -3.05220 0.00000 0.00007 -0.00004 0.00003 -3.05216 D47 -0.94488 -0.00000 0.00008 -0.00012 -0.00004 -0.94492 D48 1.16036 -0.00001 0.00007 -0.00015 -0.00009 1.16027 D49 -1.14972 0.00000 0.00002 -0.00005 -0.00003 -1.14975 D50 0.95760 -0.00000 0.00002 -0.00013 -0.00011 0.95750 D51 3.06284 -0.00000 0.00001 -0.00016 -0.00015 3.06269 D52 -1.08211 -0.00001 -0.00012 0.00002 -0.00011 -1.08222 D53 0.98851 0.00000 -0.00011 0.00013 0.00001 0.98853 D54 3.09375 0.00000 -0.00013 0.00010 -0.00003 3.09372 D55 3.05220 -0.00000 -0.00007 0.00004 -0.00003 3.05216 D56 -1.16036 0.00001 -0.00007 0.00015 0.00009 -1.16027 D57 0.94488 0.00000 -0.00008 0.00012 0.00004 0.94492 D58 1.14972 -0.00000 -0.00002 0.00005 0.00003 1.14975 D59 -3.06284 0.00000 -0.00001 0.00016 0.00015 -3.06269 D60 -0.95760 0.00000 -0.00002 0.00013 0.00011 -0.95750 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001528 0.001800 YES RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-3.288972D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9194 -DE/DX = 0.0 ! ! R2 R(1,6) 1.9194 -DE/DX = 0.0 ! ! R3 R(1,10) 1.9127 -DE/DX = 0.0 ! ! R4 R(1,14) 1.648 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0949 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0952 -DE/DX = 0.0 ! ! R7 R(2,5) 1.097 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0949 -DE/DX = 0.0 ! ! R9 R(6,8) 1.097 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0952 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0949 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0949 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0966 -DE/DX = 0.0 ! ! R14 R(14,15) 1.648 -DE/DX = 0.0 ! ! R15 R(15,16) 1.9127 -DE/DX = 0.0 ! ! R16 R(15,20) 1.9194 -DE/DX = 0.0 ! ! R17 R(15,24) 1.9194 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0949 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0966 -DE/DX = 0.0 ! ! R21 R(20,21) 1.0952 -DE/DX = 0.0 ! ! R22 R(20,22) 1.097 -DE/DX = 0.0 ! ! R23 R(20,23) 1.0949 -DE/DX = 0.0 ! ! R24 R(24,25) 1.0952 -DE/DX = 0.0 ! ! R25 R(24,26) 1.0949 -DE/DX = 0.0 ! ! R26 R(24,27) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.9527 -DE/DX = 0.0 ! ! A2 A(2,1,10) 104.2858 -DE/DX = 0.0 ! ! A3 A(2,1,14) 115.6441 -DE/DX = 0.0 ! ! A4 A(6,1,10) 104.2858 -DE/DX = 0.0 ! ! A5 A(6,1,14) 115.6441 -DE/DX = 0.0 ! ! A6 A(10,1,14) 111.7507 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.3239 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.7375 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.354 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.2978 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0386 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.9051 -DE/DX = 0.0 ! ! A13 A(1,6,7) 110.3239 -DE/DX = 0.0 ! ! A14 A(1,6,8) 112.354 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.7375 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.0386 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.2978 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9051 -DE/DX = 0.0 ! ! A19 A(1,10,11) 110.2241 -DE/DX = 0.0 ! ! A20 A(1,10,12) 110.2241 -DE/DX = 0.0 ! ! A21 A(1,10,13) 112.6201 -DE/DX = 0.0 ! ! A22 A(11,10,12) 107.3137 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.1412 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.1412 -DE/DX = 0.0 ! ! A25 A(1,14,15) 148.7889 -DE/DX = 0.0 ! ! A26 A(14,15,16) 111.7507 -DE/DX = 0.0 ! ! A27 A(14,15,20) 115.6441 -DE/DX = 0.0 ! ! A28 A(14,15,24) 115.6441 -DE/DX = 0.0 ! ! A29 A(16,15,20) 104.2858 -DE/DX = 0.0 ! ! A30 A(16,15,24) 104.2858 -DE/DX = 0.0 ! ! A31 A(20,15,24) 103.9527 -DE/DX = 0.0 ! ! A32 A(15,16,17) 110.2241 -DE/DX = 0.0 ! ! A33 A(15,16,18) 110.2241 -DE/DX = 0.0 ! ! A34 A(15,16,19) 112.6201 -DE/DX = 0.0 ! ! A35 A(17,16,18) 107.3137 -DE/DX = 0.0 ! ! A36 A(17,16,19) 108.1412 -DE/DX = 0.0 ! ! A37 A(18,16,19) 108.1412 -DE/DX = 0.0 ! ! A38 A(15,20,21) 110.7375 -DE/DX = 0.0 ! ! A39 A(15,20,22) 112.354 -DE/DX = 0.0 ! ! A40 A(15,20,23) 110.3239 -DE/DX = 0.0 ! ! A41 A(21,20,22) 107.9051 -DE/DX = 0.0 ! ! A42 A(21,20,23) 107.2978 -DE/DX = 0.0 ! ! A43 A(22,20,23) 108.0386 -DE/DX = 0.0 ! ! A44 A(15,24,25) 110.7375 -DE/DX = 0.0 ! ! A45 A(15,24,26) 110.3239 -DE/DX = 0.0 ! ! A46 A(15,24,27) 112.354 -DE/DX = 0.0 ! ! A47 A(25,24,26) 107.2978 -DE/DX = 0.0 ! ! A48 A(25,24,27) 107.9051 -DE/DX = 0.0 ! ! A49 A(26,24,27) 108.0386 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 175.4879 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -65.8738 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 54.8666 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 66.4837 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -174.878 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -54.1376 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -56.6377 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.0006 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -177.2589 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -175.4879 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -54.8666 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 65.8738 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -66.4837 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 54.1376 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 174.878 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 56.6377 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 177.2589 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.0006 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 175.2417 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -66.4825 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 54.3796 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 66.4825 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -175.2417 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -54.3796 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.1379 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.1379 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -60.9067 -DE/DX = 0.0 ! ! D29 D(6,1,14,15) 60.9067 -DE/DX = 0.0 ! ! D30 D(10,1,14,15) 180.0 -DE/DX = 0.0 ! ! D31 D(1,14,15,16) 180.0 -DE/DX = 0.0 ! ! D32 D(1,14,15,20) -60.9067 -DE/DX = 0.0 ! ! D33 D(1,14,15,24) 60.9067 -DE/DX = 0.0 ! ! D34 D(14,15,16,17) -59.1379 -DE/DX = 0.0 ! ! D35 D(14,15,16,18) 59.1379 -DE/DX = 0.0 ! ! D36 D(14,15,16,19) -180.0 -DE/DX = 0.0 ! ! D37 D(20,15,16,17) 175.2417 -DE/DX = 0.0 ! ! D38 D(20,15,16,18) -66.4825 -DE/DX = 0.0 ! ! D39 D(20,15,16,19) 54.3796 -DE/DX = 0.0 ! ! D40 D(24,15,16,17) 66.4825 -DE/DX = 0.0 ! ! D41 D(24,15,16,18) -175.2417 -DE/DX = 0.0 ! ! D42 D(24,15,16,19) -54.3796 -DE/DX = 0.0 ! ! D43 D(14,15,20,21) 62.0006 -DE/DX = 0.0 ! ! D44 D(14,15,20,22) -177.2589 -DE/DX = 0.0 ! ! D45 D(14,15,20,23) -56.6377 -DE/DX = 0.0 ! ! D46 D(16,15,20,21) -174.878 -DE/DX = 0.0 ! ! D47 D(16,15,20,22) -54.1376 -DE/DX = 0.0 ! ! D48 D(16,15,20,23) 66.4837 -DE/DX = 0.0 ! ! D49 D(24,15,20,21) -65.8738 -DE/DX = 0.0 ! ! D50 D(24,15,20,22) 54.8666 -DE/DX = 0.0 ! ! D51 D(24,15,20,23) 175.4879 -DE/DX = 0.0 ! ! D52 D(14,15,24,25) -62.0006 -DE/DX = 0.0 ! ! D53 D(14,15,24,26) 56.6377 -DE/DX = 0.0 ! ! D54 D(14,15,24,27) 177.2589 -DE/DX = 0.0 ! ! D55 D(16,15,24,25) 174.878 -DE/DX = 0.0 ! ! D56 D(16,15,24,26) -66.4837 -DE/DX = 0.0 ! ! D57 D(16,15,24,27) 54.1376 -DE/DX = 0.0 ! ! D58 D(20,15,24,25) 65.8738 -DE/DX = 0.0 ! ! D59 D(20,15,24,26) -175.4879 -DE/DX = 0.0 ! ! D60 D(20,15,24,27) -54.8666 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.001630 -0.000731 -0.001227 2 6 0 0.004491 0.008478 1.918141 3 1 0 1.031824 0.008901 2.296913 4 1 0 -0.484601 0.909927 2.302341 5 1 0 -0.512838 -0.861870 2.340304 6 6 0 -1.856243 -0.146959 -0.460567 7 1 0 -1.973521 -0.242151 -1.545032 8 1 0 -2.335443 -1.014121 0.010339 9 1 0 -2.403915 0.749597 -0.151254 10 6 0 0.738187 -1.703555 -0.466125 11 1 0 0.703780 -1.847392 -1.550995 12 1 0 1.789108 -1.756729 -0.163544 13 1 0 0.204376 -2.537074 0.005912 14 7 0 0.819266 1.235561 -0.721605 15 14 0 0.995448 2.855890 -0.965302 16 6 0 2.458650 3.241729 -2.135099 17 1 0 3.391068 2.847931 -1.717562 18 1 0 2.305740 2.757268 -3.105013 19 1 0 2.588865 4.316878 -2.307214 20 6 0 -0.503204 3.742204 -1.773113 21 1 0 -1.389854 3.664405 -1.134967 22 1 0 -0.310343 4.806809 -1.954156 23 1 0 -0.750072 3.274520 -2.731867 24 6 0 1.357530 3.897641 0.605595 25 1 0 0.529460 3.824735 1.318628 26 1 0 2.255273 3.525572 1.110078 27 1 0 1.512262 4.959061 0.375809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.919392 0.000000 3 H 2.518499 1.094934 0.000000 4 H 2.524311 1.095185 1.763922 0.000000 5 H 2.547352 1.096976 1.773726 1.772428 0.000000 6 C 1.919392 3.024028 3.996113 3.260685 3.187587 7 H 2.518499 3.996113 4.884226 4.283275 4.196842 8 H 2.547352 3.187587 4.196842 3.518644 2.962061 9 H 2.524311 3.260685 4.283275 3.119230 3.518644 10 C 1.912656 3.025572 3.263909 3.998737 3.185834 11 H 2.510967 3.996019 4.284838 4.885003 4.194475 12 H 2.510967 3.261016 3.121663 4.285020 3.516956 13 H 2.544444 3.190048 3.523541 4.198820 2.961434 14 N 1.647997 3.022888 3.265169 3.309133 3.943223 15 Si 3.174492 4.171810 4.329979 4.081031 5.198433 16 C 4.593898 5.736337 5.668309 5.812994 6.760066 17 H 4.748576 5.722738 5.453635 5.910693 6.743099 18 H 4.748576 6.171197 6.193318 6.359100 7.119973 19 H 5.536526 6.564673 6.494693 6.503962 7.618361 20 C 4.171810 5.274829 5.732274 4.963010 6.173960 21 H 4.081031 4.963010 5.568216 4.496856 5.773545 22 H 5.198433 6.173960 6.549269 5.773545 7.114584 23 H 4.329979 5.732274 6.255241 5.568216 6.549269 24 C 4.171810 4.321930 4.253109 3.898567 5.400040 25 H 4.081031 3.898567 3.971146 3.239154 4.908612 26 H 4.329979 4.253109 3.907989 3.971146 5.331561 27 H 5.198433 5.400040 5.331561 4.908612 6.468656 6 7 8 9 10 6 C 0.000000 7 H 1.094934 0.000000 8 H 1.096976 1.773726 0.000000 9 H 1.095185 1.763922 1.772428 0.000000 10 C 3.025572 3.263909 3.185834 3.998737 0.000000 11 H 3.261016 3.121663 3.516956 4.285020 1.094905 12 H 3.996019 4.284838 4.194475 4.885003 1.094905 13 H 3.190048 3.523541 2.961434 4.198820 1.096598 14 N 3.022888 3.265169 3.943223 3.309133 2.951313 15 Si 4.171810 4.329979 5.198433 4.081031 4.593898 16 C 5.736337 5.668309 6.760066 5.812994 5.495570 17 H 6.171197 6.193318 7.119973 6.359100 5.414785 18 H 5.722738 5.453635 6.743099 5.910693 5.414785 19 H 6.564673 6.494693 7.618361 6.503962 6.562030 20 C 4.321930 4.253109 5.400040 3.898567 5.736337 21 H 3.898567 3.971146 4.908612 3.239154 5.812994 22 H 5.400040 5.331561 6.468656 4.908612 6.760066 23 H 4.253109 3.907989 5.331561 3.971146 5.668309 24 C 5.274829 5.732274 6.173960 4.963010 5.736337 25 H 4.963010 5.568216 5.773545 4.496856 5.812994 26 H 5.732274 6.255241 6.549269 5.568216 5.668309 27 H 6.173960 6.549269 7.114584 5.773545 6.760066 11 12 13 14 15 11 H 0.000000 12 H 1.763853 0.000000 13 H 1.774550 1.774550 0.000000 14 N 3.194656 3.194656 3.891035 0.000000 15 Si 4.748576 4.748576 5.536526 1.647997 0.000000 16 C 5.414785 5.414785 6.562030 2.951313 1.912656 17 H 5.412515 5.117044 6.490273 3.194656 2.510967 18 H 5.117044 5.412515 6.490273 3.194656 2.510967 19 H 6.490273 6.490273 7.616627 3.891035 2.544444 20 C 5.722738 6.171197 6.564673 3.022888 1.919392 21 H 5.910693 6.359100 6.503962 3.309133 2.524311 22 H 6.743099 7.119973 7.618361 3.943223 2.547352 23 H 5.453635 6.193318 6.494693 3.265169 2.518499 24 C 6.171197 5.722738 6.564673 3.022888 1.919392 25 H 6.359100 5.910693 6.503962 3.309133 2.524311 26 H 6.193318 5.453635 6.494693 3.265169 2.518499 27 H 7.119973 6.743099 7.618361 3.943223 2.547352 16 17 18 19 20 16 C 0.000000 17 H 1.094905 0.000000 18 H 1.094905 1.763853 0.000000 19 H 1.096598 1.774550 1.774550 0.000000 20 C 3.025572 3.996019 3.261016 3.190048 0.000000 21 H 3.998737 4.885003 4.285020 4.198820 1.095185 22 H 3.185834 4.194475 3.516956 2.961434 1.096976 23 H 3.263909 4.284838 3.121663 3.523541 1.094934 24 C 3.025572 3.261016 3.996019 3.190048 3.024028 25 H 3.998737 4.285020 4.885003 4.198820 3.260685 26 H 3.263909 3.121663 4.284838 3.523541 3.996113 27 H 3.185834 3.516956 4.194475 2.961434 3.187587 21 22 23 24 25 21 H 0.000000 22 H 1.772428 0.000000 23 H 1.763922 1.773726 0.000000 24 C 3.260685 3.187587 3.996113 0.000000 25 H 3.119230 3.518644 4.283275 1.095185 0.000000 26 H 4.283275 4.196842 4.884226 1.094934 1.763922 27 H 3.518644 2.962061 4.196842 1.096976 1.772428 26 27 26 H 0.000000 27 H 1.773726 0.000000 Stoichiometry C6H18NSi2(1-) Framework group C2V[C2(N),SGV(C2H2Si2),X(C4H16)] Deg. of freedom 21 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 1.587246 0.082755 2 6 0 1.512014 2.160965 -0.951038 3 1 0 2.442113 1.953995 -0.411631 4 1 0 1.559615 1.619577 -1.901860 5 1 0 1.481031 3.234328 -1.175288 6 6 0 -1.512014 2.160965 -0.951038 7 1 0 -2.442113 1.953995 -0.411631 8 1 0 -1.481031 3.234328 -1.175288 9 1 0 -1.559615 1.619577 -1.901860 10 6 0 0.000000 2.747785 1.603086 11 1 0 -0.881926 2.558522 2.223733 12 1 0 0.881926 2.558522 2.223733 13 1 0 0.000000 3.808314 1.324147 14 7 0 -0.000000 0.000000 0.526088 15 14 0 -0.000000 -1.587246 0.082755 16 6 0 -0.000000 -2.747785 1.603086 17 1 0 0.881926 -2.558522 2.223733 18 1 0 -0.881926 -2.558522 2.223733 19 1 0 -0.000000 -3.808314 1.324147 20 6 0 -1.512014 -2.160965 -0.951038 21 1 0 -1.559615 -1.619577 -1.901860 22 1 0 -1.481031 -3.234328 -1.175288 23 1 0 -2.442113 -1.953995 -0.411631 24 6 0 1.512014 -2.160965 -0.951038 25 1 0 1.559615 -1.619577 -1.901860 26 1 0 2.442113 -1.953995 -0.411631 27 1 0 1.481031 -3.234328 -1.175288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6345793 0.6135471 0.6121009 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (B2) (B1) (A2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A2) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -65.91359 -65.91359 -14.04106 -9.99507 -9.99506 Alpha occ. eigenvalues -- -9.99506 -9.99506 -9.99373 -9.99373 -5.08254 Alpha occ. eigenvalues -- -5.08251 -3.44152 -3.44152 -3.44151 -3.44151 Alpha occ. eigenvalues -- -3.43992 -3.43991 -0.59341 -0.56097 -0.53722 Alpha occ. eigenvalues -- -0.52991 -0.52898 -0.52856 -0.52838 -0.32559 Alpha occ. eigenvalues -- -0.27813 -0.27016 -0.26353 -0.26163 -0.25970 Alpha occ. eigenvalues -- -0.25920 -0.25345 -0.24940 -0.24704 -0.24419 Alpha occ. eigenvalues -- -0.24341 -0.23595 -0.23443 -0.17098 -0.15544 Alpha occ. eigenvalues -- -0.15482 -0.14059 -0.13891 -0.05064 -0.04546 Alpha virt. eigenvalues -- 0.09586 0.10490 0.12532 0.12605 0.12854 Alpha virt. eigenvalues -- 0.13173 0.15554 0.15941 0.16193 0.16656 Alpha virt. eigenvalues -- 0.17485 0.17494 0.17944 0.18436 0.18488 Alpha virt. eigenvalues -- 0.19270 0.20053 0.21106 0.21200 0.21527 Alpha virt. eigenvalues -- 0.21607 0.22040 0.22654 0.22966 0.23249 Alpha virt. eigenvalues -- 0.24372 0.24563 0.24929 0.24938 0.25453 Alpha virt. eigenvalues -- 0.26236 0.26339 0.27203 0.27360 0.27617 Alpha virt. eigenvalues -- 0.29173 0.30101 0.30694 0.31404 0.31945 Alpha virt. eigenvalues -- 0.32176 0.32637 0.32638 0.32705 0.33780 Alpha virt. eigenvalues -- 0.34267 0.35195 0.35195 0.35436 0.35574 Alpha virt. eigenvalues -- 0.36530 0.38302 0.39721 0.40340 0.40804 Alpha virt. eigenvalues -- 0.41314 0.41608 0.42066 0.42919 0.44590 Alpha virt. eigenvalues -- 0.45717 0.46811 0.47203 0.47514 0.47973 Alpha virt. eigenvalues -- 0.48694 0.49259 0.50844 0.52543 0.52577 Alpha virt. eigenvalues -- 0.56708 0.59214 0.59947 0.61101 0.61876 Alpha virt. eigenvalues -- 0.63205 0.63265 0.63534 0.64662 0.65057 Alpha virt. eigenvalues -- 0.65168 0.65705 0.66235 0.66247 0.66887 Alpha virt. eigenvalues -- 0.67390 0.67682 0.68259 0.69082 0.73019 Alpha virt. eigenvalues -- 0.73128 0.73697 0.73772 0.76766 0.77461 Alpha virt. eigenvalues -- 0.77573 0.77573 0.77601 0.78326 0.79198 Alpha virt. eigenvalues -- 0.80510 0.81260 0.81370 0.84698 0.85895 Alpha virt. eigenvalues -- 0.86693 0.86866 0.88495 0.88914 0.88916 Alpha virt. eigenvalues -- 0.89122 0.89183 0.89584 0.90164 0.90292 Alpha virt. eigenvalues -- 0.91920 0.92663 0.93942 0.94102 0.95591 Alpha virt. eigenvalues -- 0.96859 0.98905 0.99814 1.00115 1.01213 Alpha virt. eigenvalues -- 1.01326 1.01666 1.06125 1.07068 1.10365 Alpha virt. eigenvalues -- 1.11891 1.12468 1.13686 1.16236 1.19468 Alpha virt. eigenvalues -- 1.19534 1.20429 1.23747 1.24077 1.24239 Alpha virt. eigenvalues -- 1.24743 1.24984 1.27136 1.27383 1.27944 Alpha virt. eigenvalues -- 1.31892 1.32040 1.35212 1.35422 1.37293 Alpha virt. eigenvalues -- 1.41057 1.42702 1.44825 1.45119 1.48213 Alpha virt. eigenvalues -- 1.51523 1.51943 1.55545 1.60307 1.60408 Alpha virt. eigenvalues -- 1.60788 1.60964 1.61847 1.62346 1.63142 Alpha virt. eigenvalues -- 1.64981 1.65666 1.70642 1.71701 1.71906 Alpha virt. eigenvalues -- 1.74929 1.75756 1.79446 1.80449 1.84295 Alpha virt. eigenvalues -- 1.85534 1.86677 1.87077 1.89689 1.90083 Alpha virt. eigenvalues -- 1.90536 1.91119 1.97381 1.99504 1.99819 Alpha virt. eigenvalues -- 2.06717 2.08092 2.08714 2.09205 2.10632 Alpha virt. eigenvalues -- 2.11830 2.13411 2.13872 2.14166 2.15064 Alpha virt. eigenvalues -- 2.23249 2.23375 2.24611 2.25266 2.27302 Alpha virt. eigenvalues -- 2.29027 2.29050 2.31054 2.31350 2.31757 Alpha virt. eigenvalues -- 2.31882 2.36553 2.36900 2.37666 2.38585 Alpha virt. eigenvalues -- 2.38946 2.39019 2.40344 2.41452 2.43353 Alpha virt. eigenvalues -- 2.43555 2.43740 2.44169 2.50338 2.51431 Alpha virt. eigenvalues -- 2.52860 2.53331 2.53870 2.55830 2.55839 Alpha virt. eigenvalues -- 2.58435 2.59728 2.60199 2.60626 2.65310 Alpha virt. eigenvalues -- 2.76980 2.77416 2.81329 2.83181 2.84622 Alpha virt. eigenvalues -- 2.85812 2.87084 2.87962 2.89101 2.89195 Alpha virt. eigenvalues -- 2.89752 2.90876 2.96662 2.98143 3.02691 Alpha virt. eigenvalues -- 3.06263 3.08848 3.14092 3.14317 3.25926 Alpha virt. eigenvalues -- 3.27868 3.28161 3.29178 3.31062 3.31465 Alpha virt. eigenvalues -- 3.34313 3.36007 3.36386 3.36650 3.37199 Alpha virt. eigenvalues -- 3.37330 3.43281 3.45697 3.45838 3.45972 Alpha virt. eigenvalues -- 3.47264 3.51496 3.56697 3.56975 3.57227 Alpha virt. eigenvalues -- 3.59862 3.60062 3.60390 3.62469 3.64193 Alpha virt. eigenvalues -- 3.65456 3.65792 3.66827 3.70112 3.86363 Alpha virt. eigenvalues -- 3.87680 3.91571 3.91984 3.93896 3.94720 Alpha virt. eigenvalues -- 4.18323 4.23185 4.30457 4.30746 4.32275 Alpha virt. eigenvalues -- 4.32288 4.32388 4.32485 4.35496 4.35766 Alpha virt. eigenvalues -- 4.35780 4.35948 4.38384 4.38794 4.52131 Alpha virt. eigenvalues -- 5.20434 5.22534 5.39961 5.56760 5.75689 Alpha virt. eigenvalues -- 6.12183 6.20841 11.72098 11.72805 11.72830 Alpha virt. eigenvalues -- 11.74898 11.89418 11.90848 24.10875 24.12209 Alpha virt. eigenvalues -- 24.12497 24.13120 24.16950 24.19260 35.78508 Alpha virt. eigenvalues -- 141.63398 141.74094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 11.537934 0.173144 -0.015730 -0.023181 -0.006703 0.173144 2 C 0.173144 5.686717 0.378817 0.386638 0.369068 -0.062161 3 H -0.015730 0.378817 0.580304 -0.024141 -0.031737 0.009557 4 H -0.023181 0.386638 -0.024141 0.586640 -0.033444 -0.002173 5 H -0.006703 0.369068 -0.031737 -0.033444 0.618775 -0.004155 6 C 0.173144 -0.062161 0.009557 -0.002173 -0.004155 5.686717 7 H -0.015730 0.009557 -0.000145 -0.000156 -0.000119 0.378817 8 H -0.006703 -0.004155 -0.000119 0.000492 0.001162 0.369068 9 H -0.023181 -0.002173 -0.000156 0.001335 0.000492 0.386638 10 C 0.241443 -0.183535 -0.000499 0.012025 0.002639 -0.183535 11 H -0.007130 0.010503 -0.000142 -0.000136 -0.000148 0.004399 12 H -0.007130 0.004399 0.001382 -0.000215 0.000197 0.010503 13 H -0.015476 -0.000299 0.000173 -0.000184 0.000538 -0.000299 14 N 0.536610 -0.044758 -0.001376 -0.004095 0.001540 -0.044758 15 Si -0.173055 0.022187 -0.002976 0.004444 0.000479 0.022187 16 C 0.031106 -0.016684 0.000071 0.000005 0.000208 -0.016684 17 H -0.004247 0.000400 -0.000009 -0.000003 -0.000000 0.000016 18 H -0.004247 0.000016 0.000001 0.000000 -0.000000 0.000400 19 H 0.000861 0.000325 0.000000 -0.000000 -0.000000 0.000325 20 C 0.022187 0.009264 0.000357 -0.000273 -0.000449 0.000452 21 H 0.004444 -0.000273 -0.000002 0.000003 0.000006 -0.004514 22 H 0.000479 -0.000449 0.000001 0.000006 0.000000 0.000228 23 H -0.002976 0.000357 0.000001 -0.000002 0.000001 0.000820 24 C 0.022187 0.000452 0.000820 -0.004514 0.000228 0.009264 25 H 0.004444 -0.004514 0.000060 0.000615 -0.000012 -0.000273 26 H -0.002976 0.000820 -0.000047 0.000060 -0.000009 0.000357 27 H 0.000479 0.000228 -0.000009 -0.000012 0.000000 -0.000449 7 8 9 10 11 12 1 Si -0.015730 -0.006703 -0.023181 0.241443 -0.007130 -0.007130 2 C 0.009557 -0.004155 -0.002173 -0.183535 0.010503 0.004399 3 H -0.000145 -0.000119 -0.000156 -0.000499 -0.000142 0.001382 4 H -0.000156 0.000492 0.001335 0.012025 -0.000136 -0.000215 5 H -0.000119 0.001162 0.000492 0.002639 -0.000148 0.000197 6 C 0.378817 0.369068 0.386638 -0.183535 0.004399 0.010503 7 H 0.580304 -0.031737 -0.024141 -0.000499 0.001382 -0.000142 8 H -0.031737 0.618775 -0.033444 0.002639 0.000197 -0.000148 9 H -0.024141 -0.033444 0.586640 0.012025 -0.000215 -0.000136 10 C -0.000499 0.002639 0.012025 5.736933 0.373377 0.373377 11 H 0.001382 0.000197 -0.000215 0.373377 0.584522 -0.023137 12 H -0.000142 -0.000148 -0.000136 0.373377 -0.023137 0.584522 13 H 0.000173 0.000538 -0.000184 0.368788 -0.031979 -0.031979 14 N -0.001376 0.001540 -0.004095 -0.099765 -0.006892 -0.006892 15 Si -0.002976 0.000479 0.004444 0.031106 -0.004247 -0.004247 16 C 0.000071 0.000208 0.000005 0.018354 0.000009 0.000009 17 H 0.000001 -0.000000 0.000000 0.000009 -0.000000 -0.000006 18 H -0.000009 -0.000000 -0.000003 0.000009 -0.000006 -0.000000 19 H 0.000000 -0.000000 -0.000000 -0.000260 0.000000 0.000000 20 C 0.000820 0.000228 -0.004514 -0.016684 0.000400 0.000016 21 H 0.000060 -0.000012 0.000615 0.000005 -0.000003 0.000000 22 H -0.000009 0.000000 -0.000012 0.000208 -0.000000 -0.000000 23 H -0.000047 -0.000009 0.000060 0.000071 -0.000009 0.000001 24 C 0.000357 -0.000449 -0.000273 -0.016684 0.000016 0.000400 25 H -0.000002 0.000006 0.000003 0.000005 0.000000 -0.000003 26 H 0.000001 0.000001 -0.000002 0.000071 0.000001 -0.000009 27 H 0.000001 0.000000 0.000006 0.000208 -0.000000 -0.000000 13 14 15 16 17 18 1 Si -0.015476 0.536610 -0.173055 0.031106 -0.004247 -0.004247 2 C -0.000299 -0.044758 0.022187 -0.016684 0.000400 0.000016 3 H 0.000173 -0.001376 -0.002976 0.000071 -0.000009 0.000001 4 H -0.000184 -0.004095 0.004444 0.000005 -0.000003 0.000000 5 H 0.000538 0.001540 0.000479 0.000208 -0.000000 -0.000000 6 C -0.000299 -0.044758 0.022187 -0.016684 0.000016 0.000400 7 H 0.000173 -0.001376 -0.002976 0.000071 0.000001 -0.000009 8 H 0.000538 0.001540 0.000479 0.000208 -0.000000 -0.000000 9 H -0.000184 -0.004095 0.004444 0.000005 0.000000 -0.000003 10 C 0.368788 -0.099765 0.031106 0.018354 0.000009 0.000009 11 H -0.031979 -0.006892 -0.004247 0.000009 -0.000000 -0.000006 12 H -0.031979 -0.006892 -0.004247 0.000009 -0.000006 -0.000000 13 H 0.615997 0.011268 0.000861 -0.000260 0.000000 0.000000 14 N 0.011268 7.876176 0.536610 -0.099765 -0.006892 -0.006892 15 Si 0.000861 0.536610 11.537934 0.241443 -0.007130 -0.007130 16 C -0.000260 -0.099765 0.241443 5.736933 0.373377 0.373377 17 H 0.000000 -0.006892 -0.007130 0.373377 0.584522 -0.023137 18 H 0.000000 -0.006892 -0.007130 0.373377 -0.023137 0.584522 19 H 0.000000 0.011268 -0.015476 0.368788 -0.031979 -0.031979 20 C 0.000325 -0.044758 0.173144 -0.183535 0.010503 0.004399 21 H -0.000000 -0.004095 -0.023181 0.012025 -0.000136 -0.000215 22 H -0.000000 0.001540 -0.006703 0.002639 -0.000148 0.000197 23 H 0.000000 -0.001376 -0.015730 -0.000499 -0.000142 0.001382 24 C 0.000325 -0.044758 0.173144 -0.183535 0.004399 0.010503 25 H -0.000000 -0.004095 -0.023181 0.012025 -0.000215 -0.000136 26 H 0.000000 -0.001376 -0.015730 -0.000499 0.001382 -0.000142 27 H -0.000000 0.001540 -0.006703 0.002639 0.000197 -0.000148 19 20 21 22 23 24 1 Si 0.000861 0.022187 0.004444 0.000479 -0.002976 0.022187 2 C 0.000325 0.009264 -0.000273 -0.000449 0.000357 0.000452 3 H 0.000000 0.000357 -0.000002 0.000001 0.000001 0.000820 4 H -0.000000 -0.000273 0.000003 0.000006 -0.000002 -0.004514 5 H -0.000000 -0.000449 0.000006 0.000000 0.000001 0.000228 6 C 0.000325 0.000452 -0.004514 0.000228 0.000820 0.009264 7 H 0.000000 0.000820 0.000060 -0.000009 -0.000047 0.000357 8 H -0.000000 0.000228 -0.000012 0.000000 -0.000009 -0.000449 9 H -0.000000 -0.004514 0.000615 -0.000012 0.000060 -0.000273 10 C -0.000260 -0.016684 0.000005 0.000208 0.000071 -0.016684 11 H 0.000000 0.000400 -0.000003 -0.000000 -0.000009 0.000016 12 H 0.000000 0.000016 0.000000 -0.000000 0.000001 0.000400 13 H 0.000000 0.000325 -0.000000 -0.000000 0.000000 0.000325 14 N 0.011268 -0.044758 -0.004095 0.001540 -0.001376 -0.044758 15 Si -0.015476 0.173144 -0.023181 -0.006703 -0.015730 0.173144 16 C 0.368788 -0.183535 0.012025 0.002639 -0.000499 -0.183535 17 H -0.031979 0.010503 -0.000136 -0.000148 -0.000142 0.004399 18 H -0.031979 0.004399 -0.000215 0.000197 0.001382 0.010503 19 H 0.615997 -0.000299 -0.000184 0.000538 0.000173 -0.000299 20 C -0.000299 5.686717 0.386638 0.369068 0.378817 -0.062161 21 H -0.000184 0.386638 0.586640 -0.033444 -0.024141 -0.002173 22 H 0.000538 0.369068 -0.033444 0.618775 -0.031737 -0.004155 23 H 0.000173 0.378817 -0.024141 -0.031737 0.580304 0.009557 24 C -0.000299 -0.062161 -0.002173 -0.004155 0.009557 5.686717 25 H -0.000184 -0.002173 0.001335 0.000492 -0.000156 0.386638 26 H 0.000173 0.009557 -0.000156 -0.000119 -0.000145 0.378817 27 H 0.000538 -0.004155 0.000492 0.001162 -0.000119 0.369068 25 26 27 1 Si 0.004444 -0.002976 0.000479 2 C -0.004514 0.000820 0.000228 3 H 0.000060 -0.000047 -0.000009 4 H 0.000615 0.000060 -0.000012 5 H -0.000012 -0.000009 0.000000 6 C -0.000273 0.000357 -0.000449 7 H -0.000002 0.000001 0.000001 8 H 0.000006 0.000001 0.000000 9 H 0.000003 -0.000002 0.000006 10 C 0.000005 0.000071 0.000208 11 H 0.000000 0.000001 -0.000000 12 H -0.000003 -0.000009 -0.000000 13 H -0.000000 0.000000 -0.000000 14 N -0.004095 -0.001376 0.001540 15 Si -0.023181 -0.015730 -0.006703 16 C 0.012025 -0.000499 0.002639 17 H -0.000215 0.001382 0.000197 18 H -0.000136 -0.000142 -0.000148 19 H -0.000184 0.000173 0.000538 20 C -0.002173 0.009557 -0.004155 21 H 0.001335 -0.000156 0.000492 22 H 0.000492 -0.000119 0.001162 23 H -0.000156 -0.000145 -0.000119 24 C 0.386638 0.378817 0.369068 25 H 0.586640 -0.024141 -0.033444 26 H -0.024141 0.580304 -0.031737 27 H -0.033444 -0.031737 0.618775 Mulliken charges: 1 1 Si 1.560002 2 C -0.733892 3 H 0.105543 4 H 0.100265 5 H 0.081445 6 C -0.733892 7 H 0.105543 8 H 0.081445 9 H 0.100265 10 C -0.671830 11 H 0.099237 12 H 0.099237 13 H 0.081672 14 N -1.550079 15 Si 1.560002 16 C -0.671830 17 H 0.099237 18 H 0.099237 19 H 0.081672 20 C -0.733892 21 H 0.100265 22 H 0.081445 23 H 0.105543 24 C -0.733892 25 H 0.100265 26 H 0.105543 27 H 0.081445 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 1.560002 2 C -0.446639 6 C -0.446639 10 C -0.391684 14 N -1.550079 15 Si 1.560002 16 C -0.391684 20 C -0.446639 24 C -0.446639 Electronic spatial extent (au): = 2335.4984 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -1.0072 Tot= 1.0072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.2962 YY= -103.9986 ZZ= -90.1694 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1919 YY= -9.5105 ZZ= 4.3186 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -8.8448 XYY= -0.0000 XXY= -0.0000 XXZ= 17.7463 XZZ= -0.0000 YZZ= -0.0000 YYZ= -6.9838 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -721.2970 YYYY= -2477.8064 ZZZZ= -705.0987 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -562.8518 XXZZ= -244.0820 YYZZ= -586.3289 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.495536368649D+02 E-N=-3.376091082764D+03 KE= 8.709906441790D+02 Symmetry A1 KE= 3.903240826043D+02 Symmetry A2 KE= 6.742720002223D+01 Symmetry B1 KE= 7.009041043913D+01 Symmetry B2 KE= 3.431489511133D+02 B after Tr= -0.001523 0.000912 0.001132 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Si C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,10,B12,1,A11,2,D10,0 N,1,B13,2,A12,3,D11,0 Si,14,B14,1,A13,2,D12,0 C,15,B15,14,A14,1,D13,0 H,16,B16,15,A15,14,D14,0 H,16,B17,15,A16,14,D15,0 H,16,B18,15,A17,14,D16,0 C,15,B19,16,A18,17,D17,0 H,20,B20,15,A19,16,D18,0 H,20,B21,15,A20,16,D19,0 H,20,B22,15,A21,16,D20,0 C,15,B23,16,A22,17,D21,0 H,24,B24,15,A23,16,D22,0 H,24,B25,15,A24,16,D23,0 H,24,B26,15,A25,16,D24,0 Variables: B1=1.91939233 B2=1.09493417 B3=1.09518495 B4=1.09697609 B5=1.91939233 B6=1.09493417 B7=1.09697609 B8=1.09518495 B9=1.9126564 B10=1.09490523 B11=1.09490523 B12=1.09659798 B13=1.6479969 B14=1.6479969 B15=1.9126564 B16=1.09490523 B17=1.09490523 B18=1.09659798 B19=1.91939233 B20=1.09518495 B21=1.09697609 B22=1.09493417 B23=1.91939233 B24=1.09518495 B25=1.09493417 B26=1.09697609 A1=110.32392051 A2=110.73752014 A3=112.35397929 A4=103.95269046 A5=110.32392051 A6=112.35397929 A7=110.73752014 A8=104.28576658 A9=110.22406965 A10=110.22406965 A11=112.62009612 A12=115.64406575 A13=148.78892977 A14=111.7506511 A15=110.22406965 A16=110.22406965 A17=112.62009612 A18=104.28576658 A19=110.73752014 A20=112.35397929 A21=110.32392051 A22=104.28576658 A23=110.73752014 A24=110.32392051 A25=112.35397929 D1=118.63828806 D2=-120.62122995 D3=175.48786259 D4=-175.48786259 D5=-54.86663263 D6=65.87384935 D7=66.48367683 D8=175.24170336 D9=-66.48247969 D10=54.37961184 D11=-56.63767195 D12=-60.90665206 D13=180. D14=-59.13790847 D15=59.13790847 D16=180. D17=175.24170336 D18=-174.87803511 D19=-54.13755313 D20=66.48367683 D21=66.48247969 D22=174.87803511 D23=-66.48367683 D24=54.13755313 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C6H18N1Si2(1-)\ESSELMAN \17-Jan-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H18NSi2(-1) bis-tri methylsilane amide C2v\\-1,1\Si,0.001629662,-0.000731021,-0.0012270266 \C,0.0044908159,0.0084779769,1.9181410828\H,1.0318235831,0.0089009058, 2.2969128335\H,-0.4846009763,0.9099266094,2.3023410928\H,-0.5128384418 ,-0.8618700519,2.3403037241\C,-1.8562431385,-0.1469585136,-0.460566888 4\H,-1.9735212347,-0.2421507022,-1.5450322534\H,-2.3354433421,-1.01412 14302,0.0103388227\H,-2.4039147746,0.7495966491,-0.1512536409\C,0.7381 867531,-1.7035546388,-0.4661247253\H,0.7037799391,-1.8473921993,-1.550 9954044\H,1.7891077115,-1.7567292974,-0.1635440617\H,0.2043764501,-2.5 370741128,0.0059123265\N,0.8192664897,1.2355613932,-0.7216053086\Si,0. 9954475831,2.8558902799,-0.9653024691\C,2.4586497039,3.241728605,-2.13 50985337\H,3.3910680109,2.8479309904,-1.7175617059\H,2.3057402385,2.75 72680885,-3.1050130487\H,2.5888650371,4.3168784522,-2.3072144958\C,-0. 5032043416,3.7422040444,-1.7731126266\H,-1.3898535981,3.6644049813,-1. 1349665089\H,-0.3103428084,4.8068093441,-1.9541555296\H,-0.7500721111, 3.2745204636,-2.7318666123\C,1.3575296128,3.8976405349,0.6055953446\H, 0.5294602002,3.8247349416,1.3186282248\H,2.2552727067,3.5255720716,1.1 100784746\H,1.5122620918,4.9590607225,0.3758093718\\Version=ES64L-G16R evC.01\State=1-A1\HF=-873.5277824\RMSD=5.787e-09\RMSF=1.353e-05\Dipole =-0.2866796,0.1716337,0.2130385\Quadrupole=2.4489196,-5.1131468,2.6642 272,-2.8759666,1.2917585,2.8360634\PG=C02V [C2(N1),SGV(C2H2Si2),X(C4H1 6)]\\@ The archive entry for this job was punched. Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 17 minutes 14.6 seconds. Elapsed time: 0 days 0 hours 17 minutes 20.1 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 17 11:20:34 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199547/Gau-595448.chk" ------------------------------------------- C6H18NSi2(-1) bis-trimethylsilane amide C2v ------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Si,0,0.001629662,-0.000731021,-0.0012270266 C,0,0.0044908159,0.0084779769,1.9181410828 H,0,1.0318235831,0.0089009058,2.2969128335 H,0,-0.4846009763,0.9099266094,2.3023410928 H,0,-0.5128384418,-0.8618700519,2.3403037241 C,0,-1.8562431385,-0.1469585136,-0.4605668884 H,0,-1.9735212347,-0.2421507022,-1.5450322534 H,0,-2.3354433421,-1.0141214302,0.0103388227 H,0,-2.4039147746,0.7495966491,-0.1512536409 C,0,0.7381867531,-1.7035546388,-0.4661247253 H,0,0.7037799391,-1.8473921993,-1.5509954044 H,0,1.7891077115,-1.7567292974,-0.1635440617 H,0,0.2043764501,-2.5370741128,0.0059123265 N,0,0.8192664897,1.2355613932,-0.7216053086 Si,0,0.9954475831,2.8558902799,-0.9653024691 C,0,2.4586497039,3.241728605,-2.1350985337 H,0,3.3910680109,2.8479309904,-1.7175617059 H,0,2.3057402385,2.7572680885,-3.1050130487 H,0,2.5888650371,4.3168784522,-2.3072144958 C,0,-0.5032043416,3.7422040444,-1.7731126266 H,0,-1.3898535981,3.6644049813,-1.1349665089 H,0,-0.3103428084,4.8068093441,-1.9541555296 H,0,-0.7500721111,3.2745204636,-2.7318666123 C,0,1.3575296128,3.8976405349,0.6055953446 H,0,0.5294602002,3.8247349416,1.3186282248 H,0,2.2552727067,3.5255720716,1.1100784746 H,0,1.5122620918,4.9590607225,0.3758093718 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9194 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.9194 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.9127 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.648 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0949 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0952 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.097 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0949 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.097 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0952 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0949 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0966 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.648 calculate D2E/DX2 analytically ! ! R15 R(15,16) 1.9127 calculate D2E/DX2 analytically ! ! R16 R(15,20) 1.9194 calculate D2E/DX2 analytically ! ! R17 R(15,24) 1.9194 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0949 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0966 calculate D2E/DX2 analytically ! ! R21 R(20,21) 1.0952 calculate D2E/DX2 analytically ! ! R22 R(20,22) 1.097 calculate D2E/DX2 analytically ! ! R23 R(20,23) 1.0949 calculate D2E/DX2 analytically ! ! R24 R(24,25) 1.0952 calculate D2E/DX2 analytically ! ! R25 R(24,26) 1.0949 calculate D2E/DX2 analytically ! ! R26 R(24,27) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.9527 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 104.2858 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 115.6441 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 104.2858 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 115.6441 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 111.7507 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.3239 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.7375 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 112.354 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.2978 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.0386 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.9051 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 110.3239 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 112.354 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 110.7375 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.0386 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.2978 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.9051 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 110.2241 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 110.2241 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 112.6201 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 107.3137 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 108.1412 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 108.1412 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 148.7889 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 111.7507 calculate D2E/DX2 analytically ! ! A27 A(14,15,20) 115.6441 calculate D2E/DX2 analytically ! ! A28 A(14,15,24) 115.6441 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 104.2858 calculate D2E/DX2 analytically ! ! A30 A(16,15,24) 104.2858 calculate D2E/DX2 analytically ! ! A31 A(20,15,24) 103.9527 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 110.2241 calculate D2E/DX2 analytically ! ! A33 A(15,16,18) 110.2241 calculate D2E/DX2 analytically ! ! A34 A(15,16,19) 112.6201 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 107.3137 calculate D2E/DX2 analytically ! ! A36 A(17,16,19) 108.1412 calculate D2E/DX2 analytically ! ! A37 A(18,16,19) 108.1412 calculate D2E/DX2 analytically ! ! A38 A(15,20,21) 110.7375 calculate D2E/DX2 analytically ! ! A39 A(15,20,22) 112.354 calculate D2E/DX2 analytically ! ! A40 A(15,20,23) 110.3239 calculate D2E/DX2 analytically ! ! A41 A(21,20,22) 107.9051 calculate D2E/DX2 analytically ! ! A42 A(21,20,23) 107.2978 calculate D2E/DX2 analytically ! ! A43 A(22,20,23) 108.0386 calculate D2E/DX2 analytically ! ! A44 A(15,24,25) 110.7375 calculate D2E/DX2 analytically ! ! A45 A(15,24,26) 110.3239 calculate D2E/DX2 analytically ! ! A46 A(15,24,27) 112.354 calculate D2E/DX2 analytically ! ! A47 A(25,24,26) 107.2978 calculate D2E/DX2 analytically ! ! A48 A(25,24,27) 107.9051 calculate D2E/DX2 analytically ! ! A49 A(26,24,27) 108.0386 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 175.4879 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -65.8738 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 54.8666 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 66.4837 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) -174.878 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -54.1376 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -56.6377 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 62.0006 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) -177.2589 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -175.4879 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -54.8666 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 65.8738 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -66.4837 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 54.1376 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 174.878 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) 56.6377 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) 177.2589 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) -62.0006 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) 175.2417 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -66.4825 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 54.3796 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 66.4825 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) -175.2417 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) -54.3796 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -59.1379 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 59.1379 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) -60.9067 calculate D2E/DX2 analytically ! ! D29 D(6,1,14,15) 60.9067 calculate D2E/DX2 analytically ! ! D30 D(10,1,14,15) 180.0 calculate D2E/DX2 analytically ! ! D31 D(1,14,15,16) 180.0 calculate D2E/DX2 analytically ! ! D32 D(1,14,15,20) -60.9067 calculate D2E/DX2 analytically ! ! D33 D(1,14,15,24) 60.9067 calculate D2E/DX2 analytically ! ! D34 D(14,15,16,17) -59.1379 calculate D2E/DX2 analytically ! ! D35 D(14,15,16,18) 59.1379 calculate D2E/DX2 analytically ! ! D36 D(14,15,16,19) 180.0 calculate D2E/DX2 analytically ! ! D37 D(20,15,16,17) 175.2417 calculate D2E/DX2 analytically ! ! D38 D(20,15,16,18) -66.4825 calculate D2E/DX2 analytically ! ! D39 D(20,15,16,19) 54.3796 calculate D2E/DX2 analytically ! ! D40 D(24,15,16,17) 66.4825 calculate D2E/DX2 analytically ! ! D41 D(24,15,16,18) -175.2417 calculate D2E/DX2 analytically ! ! D42 D(24,15,16,19) -54.3796 calculate D2E/DX2 analytically ! ! D43 D(14,15,20,21) 62.0006 calculate D2E/DX2 analytically ! ! D44 D(14,15,20,22) -177.2589 calculate D2E/DX2 analytically ! ! D45 D(14,15,20,23) -56.6377 calculate D2E/DX2 analytically ! ! D46 D(16,15,20,21) -174.878 calculate D2E/DX2 analytically ! ! D47 D(16,15,20,22) -54.1376 calculate D2E/DX2 analytically ! ! D48 D(16,15,20,23) 66.4837 calculate D2E/DX2 analytically ! ! D49 D(24,15,20,21) -65.8738 calculate D2E/DX2 analytically ! ! D50 D(24,15,20,22) 54.8666 calculate D2E/DX2 analytically ! ! D51 D(24,15,20,23) 175.4879 calculate D2E/DX2 analytically ! ! D52 D(14,15,24,25) -62.0006 calculate D2E/DX2 analytically ! ! D53 D(14,15,24,26) 56.6377 calculate D2E/DX2 analytically ! ! D54 D(14,15,24,27) 177.2589 calculate D2E/DX2 analytically ! ! D55 D(16,15,24,25) 174.878 calculate D2E/DX2 analytically ! ! D56 D(16,15,24,26) -66.4837 calculate D2E/DX2 analytically ! ! D57 D(16,15,24,27) 54.1376 calculate D2E/DX2 analytically ! ! D58 D(20,15,24,25) 65.8738 calculate D2E/DX2 analytically ! ! D59 D(20,15,24,26) -175.4879 calculate D2E/DX2 analytically ! ! D60 D(20,15,24,27) -54.8666 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.001630 -0.000731 -0.001227 2 6 0 0.004491 0.008478 1.918141 3 1 0 1.031824 0.008901 2.296913 4 1 0 -0.484601 0.909927 2.302341 5 1 0 -0.512838 -0.861870 2.340304 6 6 0 -1.856243 -0.146959 -0.460567 7 1 0 -1.973521 -0.242151 -1.545032 8 1 0 -2.335443 -1.014121 0.010339 9 1 0 -2.403915 0.749597 -0.151254 10 6 0 0.738187 -1.703555 -0.466125 11 1 0 0.703780 -1.847392 -1.550995 12 1 0 1.789108 -1.756729 -0.163544 13 1 0 0.204376 -2.537074 0.005912 14 7 0 0.819266 1.235561 -0.721605 15 14 0 0.995448 2.855890 -0.965302 16 6 0 2.458650 3.241729 -2.135099 17 1 0 3.391068 2.847931 -1.717562 18 1 0 2.305740 2.757268 -3.105013 19 1 0 2.588865 4.316878 -2.307214 20 6 0 -0.503204 3.742204 -1.773113 21 1 0 -1.389854 3.664405 -1.134967 22 1 0 -0.310343 4.806809 -1.954156 23 1 0 -0.750072 3.274520 -2.731867 24 6 0 1.357530 3.897641 0.605595 25 1 0 0.529460 3.824735 1.318628 26 1 0 2.255273 3.525572 1.110078 27 1 0 1.512262 4.959061 0.375809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.919392 0.000000 3 H 2.518499 1.094934 0.000000 4 H 2.524311 1.095185 1.763922 0.000000 5 H 2.547352 1.096976 1.773726 1.772428 0.000000 6 C 1.919392 3.024028 3.996113 3.260685 3.187587 7 H 2.518499 3.996113 4.884226 4.283275 4.196842 8 H 2.547352 3.187587 4.196842 3.518644 2.962061 9 H 2.524311 3.260685 4.283275 3.119230 3.518644 10 C 1.912656 3.025572 3.263909 3.998737 3.185834 11 H 2.510967 3.996019 4.284838 4.885003 4.194475 12 H 2.510967 3.261016 3.121663 4.285020 3.516956 13 H 2.544444 3.190048 3.523541 4.198820 2.961434 14 N 1.647997 3.022888 3.265169 3.309133 3.943223 15 Si 3.174492 4.171810 4.329979 4.081031 5.198433 16 C 4.593898 5.736337 5.668309 5.812994 6.760066 17 H 4.748576 5.722738 5.453635 5.910693 6.743099 18 H 4.748576 6.171197 6.193318 6.359100 7.119973 19 H 5.536526 6.564673 6.494693 6.503962 7.618361 20 C 4.171810 5.274829 5.732274 4.963010 6.173960 21 H 4.081031 4.963010 5.568216 4.496856 5.773545 22 H 5.198433 6.173960 6.549269 5.773545 7.114584 23 H 4.329979 5.732274 6.255241 5.568216 6.549269 24 C 4.171810 4.321930 4.253109 3.898567 5.400040 25 H 4.081031 3.898567 3.971146 3.239154 4.908612 26 H 4.329979 4.253109 3.907989 3.971146 5.331561 27 H 5.198433 5.400040 5.331561 4.908612 6.468656 6 7 8 9 10 6 C 0.000000 7 H 1.094934 0.000000 8 H 1.096976 1.773726 0.000000 9 H 1.095185 1.763922 1.772428 0.000000 10 C 3.025572 3.263909 3.185834 3.998737 0.000000 11 H 3.261016 3.121663 3.516956 4.285020 1.094905 12 H 3.996019 4.284838 4.194475 4.885003 1.094905 13 H 3.190048 3.523541 2.961434 4.198820 1.096598 14 N 3.022888 3.265169 3.943223 3.309133 2.951313 15 Si 4.171810 4.329979 5.198433 4.081031 4.593898 16 C 5.736337 5.668309 6.760066 5.812994 5.495570 17 H 6.171197 6.193318 7.119973 6.359100 5.414785 18 H 5.722738 5.453635 6.743099 5.910693 5.414785 19 H 6.564673 6.494693 7.618361 6.503962 6.562030 20 C 4.321930 4.253109 5.400040 3.898567 5.736337 21 H 3.898567 3.971146 4.908612 3.239154 5.812994 22 H 5.400040 5.331561 6.468656 4.908612 6.760066 23 H 4.253109 3.907989 5.331561 3.971146 5.668309 24 C 5.274829 5.732274 6.173960 4.963010 5.736337 25 H 4.963010 5.568216 5.773545 4.496856 5.812994 26 H 5.732274 6.255241 6.549269 5.568216 5.668309 27 H 6.173960 6.549269 7.114584 5.773545 6.760066 11 12 13 14 15 11 H 0.000000 12 H 1.763853 0.000000 13 H 1.774550 1.774550 0.000000 14 N 3.194656 3.194656 3.891035 0.000000 15 Si 4.748576 4.748576 5.536526 1.647997 0.000000 16 C 5.414785 5.414785 6.562030 2.951313 1.912656 17 H 5.412515 5.117044 6.490273 3.194656 2.510967 18 H 5.117044 5.412515 6.490273 3.194656 2.510967 19 H 6.490273 6.490273 7.616627 3.891035 2.544444 20 C 5.722738 6.171197 6.564673 3.022888 1.919392 21 H 5.910693 6.359100 6.503962 3.309133 2.524311 22 H 6.743099 7.119973 7.618361 3.943223 2.547352 23 H 5.453635 6.193318 6.494693 3.265169 2.518499 24 C 6.171197 5.722738 6.564673 3.022888 1.919392 25 H 6.359100 5.910693 6.503962 3.309133 2.524311 26 H 6.193318 5.453635 6.494693 3.265169 2.518499 27 H 7.119973 6.743099 7.618361 3.943223 2.547352 16 17 18 19 20 16 C 0.000000 17 H 1.094905 0.000000 18 H 1.094905 1.763853 0.000000 19 H 1.096598 1.774550 1.774550 0.000000 20 C 3.025572 3.996019 3.261016 3.190048 0.000000 21 H 3.998737 4.885003 4.285020 4.198820 1.095185 22 H 3.185834 4.194475 3.516956 2.961434 1.096976 23 H 3.263909 4.284838 3.121663 3.523541 1.094934 24 C 3.025572 3.261016 3.996019 3.190048 3.024028 25 H 3.998737 4.285020 4.885003 4.198820 3.260685 26 H 3.263909 3.121663 4.284838 3.523541 3.996113 27 H 3.185834 3.516956 4.194475 2.961434 3.187587 21 22 23 24 25 21 H 0.000000 22 H 1.772428 0.000000 23 H 1.763922 1.773726 0.000000 24 C 3.260685 3.187587 3.996113 0.000000 25 H 3.119230 3.518644 4.283275 1.095185 0.000000 26 H 4.283275 4.196842 4.884226 1.094934 1.763922 27 H 3.518644 2.962061 4.196842 1.096976 1.772428 26 27 26 H 0.000000 27 H 1.773726 0.000000 Stoichiometry C6H18NSi2(1-) Framework group C2V[C2(N),SGV(C2H2Si2),X(C4H16)] Deg. of freedom 21 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.000000 1.587246 0.082755 2 6 0 1.512014 2.160965 -0.951038 3 1 0 2.442113 1.953995 -0.411631 4 1 0 1.559615 1.619577 -1.901860 5 1 0 1.481031 3.234328 -1.175288 6 6 0 -1.512014 2.160965 -0.951038 7 1 0 -2.442113 1.953995 -0.411631 8 1 0 -1.481031 3.234328 -1.175288 9 1 0 -1.559615 1.619577 -1.901860 10 6 0 -0.000000 2.747785 1.603086 11 1 0 -0.881926 2.558522 2.223733 12 1 0 0.881926 2.558522 2.223733 13 1 0 -0.000000 3.808314 1.324147 14 7 0 -0.000000 0.000000 0.526088 15 14 0 -0.000000 -1.587246 0.082755 16 6 0 0.000000 -2.747785 1.603086 17 1 0 0.881926 -2.558522 2.223733 18 1 0 -0.881926 -2.558522 2.223733 19 1 0 -0.000000 -3.808314 1.324147 20 6 0 -1.512014 -2.160965 -0.951038 21 1 0 -1.559615 -1.619577 -1.901860 22 1 0 -1.481031 -3.234328 -1.175288 23 1 0 -2.442113 -1.953995 -0.411631 24 6 0 1.512014 -2.160965 -0.951038 25 1 0 1.559615 -1.619577 -1.901860 26 1 0 2.442113 -1.953995 -0.411631 27 1 0 1.481031 -3.234328 -1.175288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6345793 0.6135471 0.6121009 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 121 symmetry adapted cartesian basis functions of A1 symmetry. There are 74 symmetry adapted cartesian basis functions of A2 symmetry. There are 78 symmetry adapted cartesian basis functions of B1 symmetry. There are 112 symmetry adapted cartesian basis functions of B2 symmetry. There are 113 symmetry adapted basis functions of A1 symmetry. There are 72 symmetry adapted basis functions of A2 symmetry. There are 76 symmetry adapted basis functions of B1 symmetry. There are 106 symmetry adapted basis functions of B2 symmetry. 367 basis functions, 550 primitive gaussians, 385 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 649.5536368649 Hartrees. NAtoms= 27 NActive= 27 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 367 RedAO= T EigKep= 2.58D-05 NBF= 113 72 76 106 NBsUse= 367 1.00D-06 EigRej= -1.00D+00 NBFU= 113 72 76 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199547/Gau-595448.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (B2) (B1) (A2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A2) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -873.527782410 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 367 NBasis= 367 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 367 NOA= 45 NOB= 45 NVA= 322 NVB= 322 **** Warning!!: The largest alpha MO coefficient is 0.54380810D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 4.83D-14 3.33D-09 XBig12= 1.35D+02 4.14D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.83D-14 3.33D-09 XBig12= 1.59D+01 1.12D+00. 30 vectors produced by pass 2 Test12= 4.83D-14 3.33D-09 XBig12= 9.40D-01 2.23D-01. 30 vectors produced by pass 3 Test12= 4.83D-14 3.33D-09 XBig12= 5.81D-02 6.71D-02. 30 vectors produced by pass 4 Test12= 4.83D-14 3.33D-09 XBig12= 9.69D-04 7.14D-03. 30 vectors produced by pass 5 Test12= 4.83D-14 3.33D-09 XBig12= 7.42D-06 4.57D-04. 20 vectors produced by pass 6 Test12= 4.83D-14 3.33D-09 XBig12= 3.26D-08 2.16D-05. 6 vectors produced by pass 7 Test12= 4.83D-14 3.33D-09 XBig12= 1.05D-10 9.66D-07. 3 vectors produced by pass 8 Test12= 4.83D-14 3.33D-09 XBig12= 2.31D-13 4.68D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 209 with 30 vectors. Isotropic polarizability for W= 0.000000 158.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (B2) (B1) (A2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A2) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (B2) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -65.91359 -65.91359 -14.04106 -9.99507 -9.99506 Alpha occ. eigenvalues -- -9.99506 -9.99506 -9.99373 -9.99373 -5.08254 Alpha occ. eigenvalues -- -5.08251 -3.44152 -3.44152 -3.44151 -3.44151 Alpha occ. eigenvalues -- -3.43992 -3.43991 -0.59341 -0.56097 -0.53722 Alpha occ. eigenvalues -- -0.52991 -0.52897 -0.52856 -0.52838 -0.32559 Alpha occ. eigenvalues -- -0.27813 -0.27016 -0.26353 -0.26163 -0.25970 Alpha occ. eigenvalues -- -0.25920 -0.25345 -0.24940 -0.24704 -0.24419 Alpha occ. eigenvalues -- -0.24341 -0.23595 -0.23443 -0.17098 -0.15544 Alpha occ. eigenvalues -- -0.15482 -0.14059 -0.13891 -0.05064 -0.04546 Alpha virt. eigenvalues -- 0.09586 0.10490 0.12532 0.12605 0.12854 Alpha virt. eigenvalues -- 0.13173 0.15554 0.15941 0.16193 0.16656 Alpha virt. eigenvalues -- 0.17485 0.17494 0.17944 0.18436 0.18488 Alpha virt. eigenvalues -- 0.19270 0.20053 0.21106 0.21200 0.21527 Alpha virt. eigenvalues -- 0.21607 0.22040 0.22654 0.22966 0.23249 Alpha virt. eigenvalues -- 0.24372 0.24563 0.24929 0.24938 0.25453 Alpha virt. eigenvalues -- 0.26236 0.26339 0.27203 0.27360 0.27617 Alpha virt. eigenvalues -- 0.29173 0.30101 0.30694 0.31404 0.31945 Alpha virt. eigenvalues -- 0.32176 0.32637 0.32638 0.32705 0.33780 Alpha virt. eigenvalues -- 0.34267 0.35195 0.35195 0.35436 0.35574 Alpha virt. eigenvalues -- 0.36530 0.38302 0.39721 0.40340 0.40804 Alpha virt. eigenvalues -- 0.41314 0.41608 0.42066 0.42919 0.44590 Alpha virt. eigenvalues -- 0.45717 0.46811 0.47203 0.47514 0.47973 Alpha virt. eigenvalues -- 0.48694 0.49259 0.50844 0.52543 0.52577 Alpha virt. eigenvalues -- 0.56708 0.59214 0.59947 0.61101 0.61876 Alpha virt. eigenvalues -- 0.63205 0.63265 0.63534 0.64662 0.65057 Alpha virt. eigenvalues -- 0.65168 0.65705 0.66235 0.66247 0.66887 Alpha virt. eigenvalues -- 0.67390 0.67682 0.68259 0.69082 0.73019 Alpha virt. eigenvalues -- 0.73128 0.73697 0.73772 0.76766 0.77461 Alpha virt. eigenvalues -- 0.77573 0.77573 0.77601 0.78326 0.79198 Alpha virt. eigenvalues -- 0.80510 0.81260 0.81370 0.84698 0.85895 Alpha virt. eigenvalues -- 0.86693 0.86866 0.88495 0.88914 0.88916 Alpha virt. eigenvalues -- 0.89122 0.89183 0.89584 0.90164 0.90292 Alpha virt. eigenvalues -- 0.91920 0.92663 0.93942 0.94102 0.95591 Alpha virt. eigenvalues -- 0.96859 0.98905 0.99814 1.00115 1.01213 Alpha virt. eigenvalues -- 1.01326 1.01666 1.06125 1.07068 1.10365 Alpha virt. eigenvalues -- 1.11891 1.12468 1.13686 1.16236 1.19468 Alpha virt. eigenvalues -- 1.19534 1.20429 1.23747 1.24077 1.24239 Alpha virt. eigenvalues -- 1.24743 1.24984 1.27136 1.27383 1.27944 Alpha virt. eigenvalues -- 1.31892 1.32040 1.35212 1.35422 1.37293 Alpha virt. eigenvalues -- 1.41057 1.42702 1.44825 1.45119 1.48213 Alpha virt. eigenvalues -- 1.51523 1.51943 1.55545 1.60307 1.60408 Alpha virt. eigenvalues -- 1.60788 1.60964 1.61847 1.62346 1.63142 Alpha virt. eigenvalues -- 1.64982 1.65666 1.70642 1.71701 1.71906 Alpha virt. eigenvalues -- 1.74929 1.75756 1.79446 1.80449 1.84295 Alpha virt. eigenvalues -- 1.85534 1.86677 1.87077 1.89689 1.90083 Alpha virt. eigenvalues -- 1.90536 1.91119 1.97381 1.99504 1.99819 Alpha virt. eigenvalues -- 2.06717 2.08092 2.08714 2.09205 2.10632 Alpha virt. eigenvalues -- 2.11830 2.13411 2.13872 2.14166 2.15064 Alpha virt. eigenvalues -- 2.23249 2.23375 2.24611 2.25266 2.27302 Alpha virt. eigenvalues -- 2.29027 2.29050 2.31054 2.31350 2.31757 Alpha virt. eigenvalues -- 2.31882 2.36553 2.36900 2.37666 2.38585 Alpha virt. eigenvalues -- 2.38946 2.39019 2.40344 2.41452 2.43353 Alpha virt. eigenvalues -- 2.43555 2.43740 2.44169 2.50338 2.51431 Alpha virt. eigenvalues -- 2.52860 2.53331 2.53870 2.55830 2.55839 Alpha virt. eigenvalues -- 2.58435 2.59728 2.60199 2.60626 2.65310 Alpha virt. eigenvalues -- 2.76980 2.77416 2.81329 2.83181 2.84622 Alpha virt. eigenvalues -- 2.85812 2.87084 2.87962 2.89101 2.89195 Alpha virt. eigenvalues -- 2.89752 2.90876 2.96662 2.98143 3.02691 Alpha virt. eigenvalues -- 3.06263 3.08848 3.14092 3.14317 3.25926 Alpha virt. eigenvalues -- 3.27868 3.28161 3.29178 3.31062 3.31465 Alpha virt. eigenvalues -- 3.34313 3.36007 3.36386 3.36650 3.37199 Alpha virt. eigenvalues -- 3.37330 3.43281 3.45697 3.45838 3.45972 Alpha virt. eigenvalues -- 3.47264 3.51496 3.56697 3.56975 3.57227 Alpha virt. eigenvalues -- 3.59862 3.60062 3.60390 3.62469 3.64193 Alpha virt. eigenvalues -- 3.65456 3.65792 3.66827 3.70112 3.86363 Alpha virt. eigenvalues -- 3.87680 3.91571 3.91984 3.93896 3.94720 Alpha virt. eigenvalues -- 4.18323 4.23185 4.30457 4.30746 4.32275 Alpha virt. eigenvalues -- 4.32288 4.32388 4.32485 4.35496 4.35766 Alpha virt. eigenvalues -- 4.35780 4.35948 4.38384 4.38794 4.52131 Alpha virt. eigenvalues -- 5.20434 5.22534 5.39961 5.56760 5.75689 Alpha virt. eigenvalues -- 6.12183 6.20841 11.72098 11.72805 11.72830 Alpha virt. eigenvalues -- 11.74898 11.89418 11.90848 24.10875 24.12209 Alpha virt. eigenvalues -- 24.12497 24.13120 24.16950 24.19260 35.78508 Alpha virt. eigenvalues -- 141.63398 141.74094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 11.537934 0.173144 -0.015730 -0.023181 -0.006703 0.173144 2 C 0.173144 5.686717 0.378817 0.386638 0.369068 -0.062161 3 H -0.015730 0.378817 0.580304 -0.024141 -0.031737 0.009557 4 H -0.023181 0.386638 -0.024141 0.586640 -0.033444 -0.002174 5 H -0.006703 0.369068 -0.031737 -0.033444 0.618776 -0.004155 6 C 0.173144 -0.062161 0.009557 -0.002174 -0.004155 5.686717 7 H -0.015730 0.009557 -0.000145 -0.000156 -0.000119 0.378817 8 H -0.006703 -0.004155 -0.000119 0.000492 0.001162 0.369068 9 H -0.023181 -0.002174 -0.000156 0.001335 0.000492 0.386638 10 C 0.241443 -0.183535 -0.000499 0.012025 0.002639 -0.183535 11 H -0.007130 0.010503 -0.000142 -0.000136 -0.000148 0.004399 12 H -0.007130 0.004399 0.001382 -0.000215 0.000197 0.010503 13 H -0.015476 -0.000299 0.000173 -0.000184 0.000538 -0.000299 14 N 0.536611 -0.044758 -0.001376 -0.004095 0.001540 -0.044758 15 Si -0.173055 0.022187 -0.002976 0.004444 0.000479 0.022187 16 C 0.031106 -0.016684 0.000071 0.000005 0.000208 -0.016684 17 H -0.004247 0.000400 -0.000009 -0.000003 -0.000000 0.000016 18 H -0.004247 0.000016 0.000001 0.000000 -0.000000 0.000400 19 H 0.000861 0.000325 0.000000 -0.000000 -0.000000 0.000325 20 C 0.022187 0.009264 0.000357 -0.000273 -0.000449 0.000452 21 H 0.004444 -0.000273 -0.000002 0.000003 0.000006 -0.004514 22 H 0.000479 -0.000449 0.000001 0.000006 0.000000 0.000228 23 H -0.002976 0.000357 0.000001 -0.000002 0.000001 0.000820 24 C 0.022187 0.000452 0.000820 -0.004514 0.000228 0.009264 25 H 0.004444 -0.004514 0.000060 0.000615 -0.000012 -0.000273 26 H -0.002976 0.000820 -0.000047 0.000060 -0.000009 0.000357 27 H 0.000479 0.000228 -0.000009 -0.000012 0.000000 -0.000449 7 8 9 10 11 12 1 Si -0.015730 -0.006703 -0.023181 0.241443 -0.007130 -0.007130 2 C 0.009557 -0.004155 -0.002174 -0.183535 0.010503 0.004399 3 H -0.000145 -0.000119 -0.000156 -0.000499 -0.000142 0.001382 4 H -0.000156 0.000492 0.001335 0.012025 -0.000136 -0.000215 5 H -0.000119 0.001162 0.000492 0.002639 -0.000148 0.000197 6 C 0.378817 0.369068 0.386638 -0.183535 0.004399 0.010503 7 H 0.580304 -0.031737 -0.024141 -0.000499 0.001382 -0.000142 8 H -0.031737 0.618776 -0.033444 0.002639 0.000197 -0.000148 9 H -0.024141 -0.033444 0.586640 0.012025 -0.000215 -0.000136 10 C -0.000499 0.002639 0.012025 5.736933 0.373377 0.373377 11 H 0.001382 0.000197 -0.000215 0.373377 0.584523 -0.023137 12 H -0.000142 -0.000148 -0.000136 0.373377 -0.023137 0.584523 13 H 0.000173 0.000538 -0.000184 0.368788 -0.031979 -0.031979 14 N -0.001376 0.001540 -0.004095 -0.099765 -0.006892 -0.006892 15 Si -0.002976 0.000479 0.004444 0.031106 -0.004247 -0.004247 16 C 0.000071 0.000208 0.000005 0.018354 0.000009 0.000009 17 H 0.000001 -0.000000 0.000000 0.000009 -0.000000 -0.000006 18 H -0.000009 -0.000000 -0.000003 0.000009 -0.000006 -0.000000 19 H 0.000000 -0.000000 -0.000000 -0.000260 0.000000 0.000000 20 C 0.000820 0.000228 -0.004514 -0.016684 0.000400 0.000016 21 H 0.000060 -0.000012 0.000615 0.000005 -0.000003 0.000000 22 H -0.000009 0.000000 -0.000012 0.000208 -0.000000 -0.000000 23 H -0.000047 -0.000009 0.000060 0.000071 -0.000009 0.000001 24 C 0.000357 -0.000449 -0.000273 -0.016684 0.000016 0.000400 25 H -0.000002 0.000006 0.000003 0.000005 0.000000 -0.000003 26 H 0.000001 0.000001 -0.000002 0.000071 0.000001 -0.000009 27 H 0.000001 0.000000 0.000006 0.000208 -0.000000 -0.000000 13 14 15 16 17 18 1 Si -0.015476 0.536611 -0.173055 0.031106 -0.004247 -0.004247 2 C -0.000299 -0.044758 0.022187 -0.016684 0.000400 0.000016 3 H 0.000173 -0.001376 -0.002976 0.000071 -0.000009 0.000001 4 H -0.000184 -0.004095 0.004444 0.000005 -0.000003 0.000000 5 H 0.000538 0.001540 0.000479 0.000208 -0.000000 -0.000000 6 C -0.000299 -0.044758 0.022187 -0.016684 0.000016 0.000400 7 H 0.000173 -0.001376 -0.002976 0.000071 0.000001 -0.000009 8 H 0.000538 0.001540 0.000479 0.000208 -0.000000 -0.000000 9 H -0.000184 -0.004095 0.004444 0.000005 0.000000 -0.000003 10 C 0.368788 -0.099765 0.031106 0.018354 0.000009 0.000009 11 H -0.031979 -0.006892 -0.004247 0.000009 -0.000000 -0.000006 12 H -0.031979 -0.006892 -0.004247 0.000009 -0.000006 -0.000000 13 H 0.615998 0.011268 0.000861 -0.000260 0.000000 0.000000 14 N 0.011268 7.876176 0.536611 -0.099765 -0.006892 -0.006892 15 Si 0.000861 0.536611 11.537934 0.241443 -0.007130 -0.007130 16 C -0.000260 -0.099765 0.241443 5.736933 0.373377 0.373377 17 H 0.000000 -0.006892 -0.007130 0.373377 0.584523 -0.023137 18 H 0.000000 -0.006892 -0.007130 0.373377 -0.023137 0.584523 19 H 0.000000 0.011268 -0.015476 0.368788 -0.031979 -0.031979 20 C 0.000325 -0.044758 0.173144 -0.183535 0.010503 0.004399 21 H -0.000000 -0.004095 -0.023181 0.012025 -0.000136 -0.000215 22 H -0.000000 0.001540 -0.006703 0.002639 -0.000148 0.000197 23 H 0.000000 -0.001376 -0.015730 -0.000499 -0.000142 0.001382 24 C 0.000325 -0.044758 0.173144 -0.183535 0.004399 0.010503 25 H -0.000000 -0.004095 -0.023181 0.012025 -0.000215 -0.000136 26 H 0.000000 -0.001376 -0.015730 -0.000499 0.001382 -0.000142 27 H -0.000000 0.001540 -0.006703 0.002639 0.000197 -0.000148 19 20 21 22 23 24 1 Si 0.000861 0.022187 0.004444 0.000479 -0.002976 0.022187 2 C 0.000325 0.009264 -0.000273 -0.000449 0.000357 0.000452 3 H 0.000000 0.000357 -0.000002 0.000001 0.000001 0.000820 4 H -0.000000 -0.000273 0.000003 0.000006 -0.000002 -0.004514 5 H -0.000000 -0.000449 0.000006 0.000000 0.000001 0.000228 6 C 0.000325 0.000452 -0.004514 0.000228 0.000820 0.009264 7 H 0.000000 0.000820 0.000060 -0.000009 -0.000047 0.000357 8 H -0.000000 0.000228 -0.000012 0.000000 -0.000009 -0.000449 9 H -0.000000 -0.004514 0.000615 -0.000012 0.000060 -0.000273 10 C -0.000260 -0.016684 0.000005 0.000208 0.000071 -0.016684 11 H 0.000000 0.000400 -0.000003 -0.000000 -0.000009 0.000016 12 H 0.000000 0.000016 0.000000 -0.000000 0.000001 0.000400 13 H 0.000000 0.000325 -0.000000 -0.000000 0.000000 0.000325 14 N 0.011268 -0.044758 -0.004095 0.001540 -0.001376 -0.044758 15 Si -0.015476 0.173144 -0.023181 -0.006703 -0.015730 0.173144 16 C 0.368788 -0.183535 0.012025 0.002639 -0.000499 -0.183535 17 H -0.031979 0.010503 -0.000136 -0.000148 -0.000142 0.004399 18 H -0.031979 0.004399 -0.000215 0.000197 0.001382 0.010503 19 H 0.615998 -0.000299 -0.000184 0.000538 0.000173 -0.000299 20 C -0.000299 5.686717 0.386638 0.369068 0.378817 -0.062161 21 H -0.000184 0.386638 0.586640 -0.033444 -0.024141 -0.002174 22 H 0.000538 0.369068 -0.033444 0.618776 -0.031737 -0.004155 23 H 0.000173 0.378817 -0.024141 -0.031737 0.580304 0.009557 24 C -0.000299 -0.062161 -0.002174 -0.004155 0.009557 5.686717 25 H -0.000184 -0.002174 0.001335 0.000492 -0.000156 0.386638 26 H 0.000173 0.009557 -0.000156 -0.000119 -0.000145 0.378817 27 H 0.000538 -0.004155 0.000492 0.001162 -0.000119 0.369068 25 26 27 1 Si 0.004444 -0.002976 0.000479 2 C -0.004514 0.000820 0.000228 3 H 0.000060 -0.000047 -0.000009 4 H 0.000615 0.000060 -0.000012 5 H -0.000012 -0.000009 0.000000 6 C -0.000273 0.000357 -0.000449 7 H -0.000002 0.000001 0.000001 8 H 0.000006 0.000001 0.000000 9 H 0.000003 -0.000002 0.000006 10 C 0.000005 0.000071 0.000208 11 H 0.000000 0.000001 -0.000000 12 H -0.000003 -0.000009 -0.000000 13 H -0.000000 0.000000 -0.000000 14 N -0.004095 -0.001376 0.001540 15 Si -0.023181 -0.015730 -0.006703 16 C 0.012025 -0.000499 0.002639 17 H -0.000215 0.001382 0.000197 18 H -0.000136 -0.000142 -0.000148 19 H -0.000184 0.000173 0.000538 20 C -0.002174 0.009557 -0.004155 21 H 0.001335 -0.000156 0.000492 22 H 0.000492 -0.000119 0.001162 23 H -0.000156 -0.000145 -0.000119 24 C 0.386638 0.378817 0.369068 25 H 0.586640 -0.024141 -0.033444 26 H -0.024141 0.580304 -0.031737 27 H -0.033444 -0.031737 0.618776 Mulliken charges: 1 1 Si 1.560002 2 C -0.733892 3 H 0.105543 4 H 0.100265 5 H 0.081445 6 C -0.733892 7 H 0.105543 8 H 0.081445 9 H 0.100265 10 C -0.671830 11 H 0.099237 12 H 0.099237 13 H 0.081672 14 N -1.550079 15 Si 1.560002 16 C -0.671830 17 H 0.099237 18 H 0.099237 19 H 0.081672 20 C -0.733892 21 H 0.100265 22 H 0.081445 23 H 0.105543 24 C -0.733892 25 H 0.100265 26 H 0.105543 27 H 0.081445 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 1.560002 2 C -0.446640 6 C -0.446640 10 C -0.391684 14 N -1.550079 15 Si 1.560002 16 C -0.391684 20 C -0.446640 24 C -0.446640 APT charges: 1 1 Si 1.754535 2 C -0.373420 3 H -0.025665 4 H -0.025420 5 H -0.061811 6 C -0.373420 7 H -0.025666 8 H -0.061811 9 H -0.025420 10 C -0.356446 11 H -0.025418 12 H -0.025418 13 H -0.058050 14 N -1.633138 15 Si 1.754535 16 C -0.356446 17 H -0.025418 18 H -0.025418 19 H -0.058050 20 C -0.373420 21 H -0.025420 22 H -0.061811 23 H -0.025665 24 C -0.373420 25 H -0.025420 26 H -0.025665 27 H -0.061811 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Si 1.754535 2 C -0.486317 6 C -0.486317 10 C -0.465333 14 N -1.633138 15 Si 1.754535 16 C -0.465333 20 C -0.486316 24 C -0.486316 Electronic spatial extent (au): = 2335.4984 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0072 Tot= 1.0072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.2962 YY= -103.9986 ZZ= -90.1695 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1919 YY= -9.5105 ZZ= 4.3186 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -8.8448 XYY= -0.0000 XXY= -0.0000 XXZ= 17.7463 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.9839 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -721.2973 YYYY= -2477.8072 ZZZZ= -705.0990 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -562.8521 XXZZ= -244.0822 YYZZ= -586.3293 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.495536368649D+02 E-N=-3.376091055916D+03 KE= 8.709906373832D+02 Symmetry A1 KE= 3.903240802329D+02 Symmetry A2 KE= 6.742719908837D+01 Symmetry B1 KE= 7.009040901825D+01 Symmetry B2 KE= 3.431489490436D+02 Exact polarizability: 151.426 0.000 173.500 -0.000 -0.000 149.685 Approx polarizability: 205.934 -0.000 214.259 -0.000 0.000 205.694 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0016 0.0022 0.0025 7.3786 8.4068 11.6378 Low frequencies --- 13.8392 28.9246 48.7023 Diagonal vibrational polarizability: 121.8016839 39.0817699 37.9628554 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 B1 A1 Frequencies -- 13.1771 28.8282 48.7023 Red. masses -- 2.8409 3.4157 3.3713 Frc consts -- 0.0003 0.0017 0.0047 IR Inten -- 0.0000 3.0032 1.4530 Atom AN X Y Z X Y Z X Y Z 1 14 -0.01 0.00 -0.00 0.03 -0.00 0.00 -0.00 -0.04 0.03 2 6 -0.10 -0.02 -0.14 -0.04 0.17 -0.00 0.00 -0.16 -0.03 3 1 -0.05 -0.04 -0.23 -0.01 0.28 -0.01 0.00 -0.10 -0.01 4 1 -0.20 -0.02 -0.15 0.02 0.18 -0.00 0.00 -0.26 0.03 5 1 -0.11 -0.02 -0.13 -0.16 0.17 -0.01 0.00 -0.18 -0.15 6 6 -0.10 0.02 0.14 -0.04 -0.17 0.00 -0.00 -0.16 -0.03 7 1 -0.05 0.04 0.23 -0.01 -0.28 0.01 -0.00 -0.10 -0.01 8 1 -0.11 0.02 0.13 -0.16 -0.17 0.01 -0.00 -0.18 -0.15 9 1 -0.20 0.02 0.15 0.02 -0.18 0.00 -0.00 -0.26 0.03 10 6 0.15 -0.00 0.00 -0.09 0.00 -0.00 0.00 0.12 -0.09 11 1 0.20 0.01 0.09 -0.07 -0.09 -0.00 -0.00 0.19 -0.07 12 1 0.20 -0.01 -0.09 -0.07 0.09 0.00 0.00 0.19 -0.07 13 1 0.13 -0.00 0.00 -0.20 0.00 -0.00 0.00 0.09 -0.21 14 7 -0.00 -0.00 -0.00 0.24 0.00 0.00 -0.00 -0.00 0.21 15 14 0.01 -0.00 -0.00 0.03 0.00 0.00 -0.00 0.04 0.03 16 6 -0.15 0.00 0.00 -0.09 -0.00 -0.00 0.00 -0.12 -0.09 17 1 -0.20 -0.01 0.09 -0.07 -0.09 0.00 0.00 -0.19 -0.07 18 1 -0.20 0.01 -0.09 -0.07 0.09 -0.00 -0.00 -0.19 -0.07 19 1 -0.13 0.00 0.00 -0.20 -0.00 -0.00 0.00 -0.09 -0.21 20 6 0.10 0.02 -0.14 -0.04 0.17 0.00 -0.00 0.16 -0.03 21 1 0.20 0.02 -0.15 0.02 0.18 0.00 -0.00 0.26 0.03 22 1 0.11 0.02 -0.13 -0.16 0.17 0.01 -0.00 0.18 -0.15 23 1 0.05 0.04 -0.23 -0.01 0.28 0.01 -0.00 0.10 -0.01 24 6 0.10 -0.02 0.14 -0.04 -0.17 -0.00 0.00 0.16 -0.03 25 1 0.20 -0.02 0.15 0.02 -0.18 -0.00 0.00 0.26 0.03 26 1 0.05 -0.04 0.23 -0.01 -0.28 -0.01 0.00 0.10 -0.01 27 1 0.11 -0.02 0.13 -0.16 -0.17 -0.01 0.00 0.18 -0.15 4 5 6 A2 B1 A2 Frequencies -- 139.4821 141.7486 158.8273 Red. masses -- 1.0186 1.0144 1.2936 Frc consts -- 0.0117 0.0120 0.0192 IR Inten -- 0.0000 0.0013 0.0000 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 2 6 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.06 0.02 3 1 -0.01 0.22 0.08 -0.01 0.20 0.08 0.01 0.22 0.08 4 1 0.12 -0.16 0.09 0.11 -0.16 0.09 0.12 -0.01 0.06 5 1 -0.13 -0.04 -0.20 -0.12 -0.04 -0.19 -0.11 0.04 -0.07 6 6 -0.01 -0.00 0.01 -0.01 0.00 0.01 0.01 -0.06 -0.02 7 1 -0.01 -0.22 -0.08 -0.01 -0.20 -0.08 0.01 -0.22 -0.08 8 1 -0.13 0.04 0.20 -0.12 0.04 0.19 -0.11 -0.04 0.07 9 1 0.12 0.16 -0.09 0.11 0.16 -0.09 0.12 0.01 -0.06 10 6 0.02 0.00 -0.00 0.01 -0.00 0.00 0.06 -0.00 0.00 11 1 -0.10 0.18 -0.11 -0.12 0.20 -0.13 0.23 -0.20 0.18 12 1 -0.10 -0.18 0.11 -0.12 -0.20 0.13 0.23 0.20 -0.18 13 1 0.26 0.00 0.00 0.28 -0.00 0.00 -0.22 -0.00 0.00 14 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 14 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 16 6 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.06 0.00 0.00 17 1 0.10 -0.18 -0.11 -0.12 0.20 0.13 -0.23 0.20 0.18 18 1 0.10 0.18 0.11 -0.12 -0.20 -0.13 -0.23 -0.20 -0.18 19 1 -0.26 -0.00 -0.00 0.28 0.00 0.00 0.22 0.00 0.00 20 6 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.06 0.02 21 1 -0.12 0.16 0.09 0.11 -0.16 -0.09 -0.12 0.01 0.06 22 1 0.13 0.04 -0.20 -0.12 -0.04 0.19 0.11 -0.04 -0.07 23 1 0.01 -0.22 0.08 -0.01 0.20 -0.08 -0.01 -0.22 0.08 24 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.06 -0.02 25 1 -0.12 -0.16 -0.09 0.11 0.16 0.09 -0.12 -0.01 -0.06 26 1 0.01 0.22 -0.08 -0.01 -0.20 0.08 -0.01 0.22 -0.08 27 1 0.13 -0.04 0.20 -0.12 0.04 -0.19 0.11 0.04 0.07 7 8 9 B2 B1 A1 Frequencies -- 160.9759 167.0255 168.1455 Red. masses -- 1.1871 1.0414 1.0882 Frc consts -- 0.0181 0.0171 0.0181 IR Inten -- 0.0408 0.0001 0.0007 Atom AN X Y Z X Y Z X Y Z 1 14 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.01 -0.01 2 6 -0.03 0.02 -0.04 -0.00 0.01 -0.01 0.01 0.03 0.02 3 1 0.01 -0.21 -0.19 0.01 -0.16 -0.10 -0.01 0.29 0.15 4 1 -0.20 0.22 -0.17 -0.11 0.14 -0.09 0.19 -0.15 0.13 5 1 0.08 0.07 0.18 0.08 0.04 0.15 -0.14 -0.02 -0.20 6 6 0.03 0.02 -0.04 -0.00 -0.01 0.01 -0.01 0.03 0.02 7 1 -0.01 -0.21 -0.19 0.01 0.16 0.10 0.01 0.29 0.15 8 1 -0.08 0.07 0.18 0.08 -0.04 -0.15 0.14 -0.02 -0.20 9 1 0.20 0.22 -0.17 -0.11 -0.14 0.09 -0.19 -0.15 0.13 10 6 0.00 -0.04 0.01 -0.02 0.00 -0.00 0.00 0.02 -0.02 11 1 0.00 -0.07 0.01 -0.18 0.20 -0.17 -0.00 0.03 -0.01 12 1 -0.00 -0.07 0.01 -0.18 -0.20 0.17 0.00 0.03 -0.01 13 1 -0.00 -0.03 0.06 0.27 0.00 -0.00 -0.00 0.02 -0.04 14 7 -0.00 0.00 0.00 0.03 0.00 -0.00 -0.00 0.00 -0.02 15 14 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 16 6 0.00 -0.04 -0.01 -0.02 -0.00 -0.00 0.00 -0.02 -0.02 17 1 0.00 -0.07 -0.01 -0.18 0.20 0.17 0.00 -0.03 -0.01 18 1 -0.00 -0.07 -0.01 -0.18 -0.20 -0.17 -0.00 -0.03 -0.01 19 1 -0.00 -0.03 -0.06 0.27 -0.00 -0.00 -0.00 -0.02 -0.04 20 6 -0.03 0.02 0.04 -0.00 0.01 0.01 -0.01 -0.03 0.02 21 1 -0.20 0.22 0.17 -0.11 0.14 0.09 -0.19 0.15 0.13 22 1 0.08 0.07 -0.18 0.08 0.04 -0.15 0.14 0.02 -0.20 23 1 0.01 -0.21 0.19 0.01 -0.16 0.10 0.01 -0.29 0.15 24 6 0.03 0.02 0.04 -0.00 -0.01 -0.01 0.01 -0.03 0.02 25 1 0.20 0.22 0.17 -0.11 -0.14 -0.09 0.19 0.15 0.13 26 1 -0.01 -0.21 0.19 0.01 0.16 -0.10 -0.01 -0.29 0.15 27 1 -0.08 0.07 -0.18 0.08 -0.04 0.15 -0.14 0.02 -0.20 10 11 12 A2 B2 A1 Frequencies -- 175.2232 177.1909 184.8419 Red. masses -- 1.6429 1.8316 2.1837 Frc consts -- 0.0297 0.0339 0.0440 IR Inten -- 0.0000 0.4211 0.1114 Atom AN X Y Z X Y Z X Y Z 1 14 0.03 -0.00 0.00 -0.00 0.01 0.03 0.00 0.02 0.01 2 6 0.00 0.10 0.02 0.05 -0.06 0.07 0.01 0.07 0.05 3 1 0.02 0.02 -0.05 0.01 -0.28 0.06 0.00 -0.03 0.03 4 1 -0.03 0.27 -0.08 -0.02 0.06 0.00 0.01 0.19 -0.02 5 1 -0.00 0.14 0.20 0.23 -0.02 0.21 0.05 0.10 0.20 6 6 0.00 -0.10 -0.02 -0.05 -0.06 0.07 -0.01 0.07 0.05 7 1 0.02 -0.02 0.05 -0.01 -0.28 0.06 -0.00 -0.03 0.03 8 1 -0.00 -0.14 -0.20 -0.23 -0.02 0.21 -0.05 0.10 0.20 9 1 -0.03 -0.27 0.08 0.02 0.06 0.00 -0.01 0.19 -0.02 10 6 0.07 -0.00 0.00 -0.00 0.11 -0.04 0.00 0.17 -0.10 11 1 -0.03 0.19 -0.08 -0.00 0.18 -0.02 -0.00 0.28 -0.06 12 1 -0.03 -0.19 0.08 0.00 0.18 -0.02 0.00 0.28 -0.06 13 1 0.32 -0.00 0.00 -0.00 0.08 -0.16 0.00 0.12 -0.28 14 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 15 14 -0.03 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 -0.02 0.01 16 6 -0.07 0.00 0.00 -0.00 0.11 0.04 -0.00 -0.17 -0.10 17 1 0.03 -0.19 -0.08 -0.00 0.18 0.02 0.00 -0.28 -0.06 18 1 0.03 0.19 0.08 0.00 0.18 0.02 -0.00 -0.28 -0.06 19 1 -0.32 0.00 0.00 -0.00 0.08 0.16 -0.00 -0.12 -0.28 20 6 -0.00 -0.10 0.02 0.05 -0.06 -0.07 -0.01 -0.07 0.05 21 1 0.03 -0.27 -0.08 -0.02 0.06 -0.00 -0.01 -0.19 -0.02 22 1 0.00 -0.14 0.20 0.23 -0.02 -0.21 -0.05 -0.10 0.20 23 1 -0.02 -0.02 -0.05 0.01 -0.28 -0.06 -0.00 0.03 0.03 24 6 -0.00 0.10 -0.02 -0.05 -0.06 -0.07 0.01 -0.07 0.05 25 1 0.03 0.27 0.08 0.02 0.06 -0.00 0.01 -0.19 -0.02 26 1 -0.02 0.02 0.05 -0.01 -0.28 -0.06 0.00 0.03 0.03 27 1 0.00 0.14 -0.20 -0.23 -0.02 -0.21 0.05 -0.10 0.20 13 14 15 B1 A1 B2 Frequencies -- 202.6990 208.6283 242.5326 Red. masses -- 2.3306 2.3764 2.5507 Frc consts -- 0.0564 0.0609 0.0884 IR Inten -- 0.2180 0.7096 11.9894 Atom AN X Y Z X Y Z X Y Z 1 14 -0.05 0.00 0.00 0.00 -0.00 -0.06 -0.00 0.09 0.07 2 6 -0.02 0.08 0.08 0.11 -0.06 0.08 -0.02 -0.09 -0.05 3 1 -0.04 0.07 0.12 0.01 -0.17 0.23 0.01 -0.14 -0.12 4 1 0.06 0.18 0.03 0.21 -0.06 0.08 -0.19 -0.24 0.03 5 1 -0.05 0.10 0.19 0.26 -0.06 0.09 0.09 -0.12 -0.21 6 6 -0.02 -0.08 -0.08 -0.11 -0.06 0.08 0.02 -0.09 -0.05 7 1 -0.04 -0.07 -0.12 -0.01 -0.17 0.23 -0.01 -0.14 -0.12 8 1 -0.05 -0.10 -0.19 -0.26 -0.06 0.09 -0.09 -0.12 -0.21 9 1 0.06 -0.18 -0.03 -0.21 -0.06 0.08 0.19 -0.24 0.03 10 6 0.15 0.00 -0.00 0.00 -0.04 -0.03 0.00 0.02 0.12 11 1 0.20 0.14 0.11 -0.00 -0.07 -0.04 0.00 -0.03 0.11 12 1 0.20 -0.14 -0.11 0.00 -0.07 -0.04 -0.00 -0.03 0.11 13 1 0.29 0.00 -0.00 0.00 -0.03 0.01 -0.00 0.05 0.21 14 7 -0.10 0.00 0.00 -0.00 -0.00 -0.09 0.00 0.07 0.00 15 14 -0.05 0.00 0.00 -0.00 0.00 -0.06 0.00 0.09 -0.07 16 6 0.15 -0.00 -0.00 0.00 0.04 -0.03 -0.00 0.02 -0.12 17 1 0.20 0.14 -0.11 0.00 0.07 -0.04 0.00 -0.03 -0.11 18 1 0.20 -0.14 0.11 -0.00 0.07 -0.04 -0.00 -0.03 -0.11 19 1 0.29 -0.00 -0.00 0.00 0.03 0.01 -0.00 0.05 -0.21 20 6 -0.02 0.08 -0.08 -0.11 0.06 0.08 -0.02 -0.09 0.05 21 1 0.06 0.18 -0.03 -0.21 0.06 0.08 -0.19 -0.24 -0.03 22 1 -0.05 0.10 -0.19 -0.26 0.06 0.09 0.09 -0.12 0.21 23 1 -0.04 0.07 -0.12 -0.01 0.17 0.23 0.01 -0.14 0.12 24 6 -0.02 -0.08 0.08 0.11 0.06 0.08 0.02 -0.09 0.05 25 1 0.06 -0.18 0.03 0.21 0.06 0.08 0.19 -0.24 -0.03 26 1 -0.04 -0.07 0.12 0.01 0.17 0.23 -0.01 -0.14 0.12 27 1 -0.05 -0.10 0.19 0.26 0.06 0.09 -0.09 -0.12 0.21 16 17 18 A2 B2 A1 Frequencies -- 246.0192 254.8671 316.2969 Red. masses -- 2.7239 2.6307 3.5457 Frc consts -- 0.0971 0.1007 0.2090 IR Inten -- 0.0000 3.5218 19.9536 Atom AN X Y Z X Y Z X Y Z 1 14 0.12 0.00 0.00 -0.00 -0.06 0.10 0.00 -0.10 -0.06 2 6 0.05 0.04 -0.10 -0.11 0.01 -0.00 0.01 0.05 0.02 3 1 0.13 0.11 -0.22 -0.01 0.10 -0.14 -0.01 0.11 0.08 4 1 -0.04 0.04 -0.10 -0.20 0.02 -0.01 0.18 0.22 -0.07 5 1 -0.05 0.04 -0.12 -0.24 0.01 -0.01 -0.13 0.08 0.20 6 6 0.05 -0.04 0.10 0.11 0.01 -0.00 -0.01 0.05 0.02 7 1 0.13 -0.11 0.22 0.01 0.10 -0.14 0.01 0.11 0.08 8 1 -0.05 -0.04 0.12 0.24 0.01 -0.01 0.13 0.08 0.20 9 1 -0.04 -0.04 0.10 0.20 0.02 -0.01 -0.18 0.22 -0.07 10 6 -0.11 0.00 0.00 -0.00 0.11 -0.01 -0.00 -0.11 -0.10 11 1 -0.20 -0.14 -0.17 -0.00 0.25 0.02 0.00 -0.15 -0.11 12 1 -0.20 0.14 0.17 0.00 0.25 0.02 -0.00 -0.15 -0.11 13 1 -0.23 0.00 -0.00 -0.00 0.04 -0.25 -0.00 -0.09 -0.04 14 7 0.00 0.00 -0.00 -0.00 -0.08 -0.00 -0.00 -0.00 0.31 15 14 -0.12 -0.00 0.00 0.00 -0.06 -0.10 0.00 0.10 -0.06 16 6 0.11 -0.00 0.00 0.00 0.11 0.01 0.00 0.11 -0.10 17 1 0.20 0.14 -0.17 -0.00 0.25 -0.02 -0.00 0.15 -0.11 18 1 0.20 -0.14 0.17 0.00 0.25 -0.02 0.00 0.15 -0.11 19 1 0.23 -0.00 -0.00 -0.00 0.04 0.25 0.00 0.09 -0.04 20 6 -0.05 -0.04 -0.10 -0.11 0.01 0.00 -0.01 -0.05 0.02 21 1 0.04 -0.04 -0.10 -0.20 0.02 0.01 -0.18 -0.22 -0.07 22 1 0.05 -0.04 -0.12 -0.24 0.01 0.01 0.13 -0.08 0.20 23 1 -0.13 -0.11 -0.22 -0.01 0.10 0.14 0.01 -0.11 0.08 24 6 -0.05 0.04 0.10 0.11 0.01 0.00 0.01 -0.05 0.02 25 1 0.04 0.04 0.10 0.20 0.02 0.01 0.18 -0.22 -0.07 26 1 -0.13 0.11 0.22 0.01 0.10 0.14 -0.01 -0.11 0.08 27 1 0.05 0.04 0.12 0.24 0.01 0.01 -0.13 -0.08 0.20 19 20 21 B1 A1 B2 Frequencies -- 318.8138 500.9477 576.7881 Red. masses -- 3.9306 4.0937 3.6799 Frc consts -- 0.2354 0.6053 0.7213 IR Inten -- 34.6812 3.4096 45.9913 Atom AN X Y Z X Y Z X Y Z 1 14 -0.09 -0.00 -0.00 0.00 0.08 -0.02 0.00 -0.08 0.03 2 6 -0.05 -0.07 0.07 0.15 0.06 -0.10 0.16 0.04 -0.10 3 1 -0.14 -0.19 0.19 0.12 0.02 -0.06 0.20 0.09 -0.15 4 1 -0.01 -0.14 0.11 0.16 0.04 -0.09 0.16 0.08 -0.12 5 1 0.15 -0.08 0.01 0.23 0.06 -0.13 0.11 0.05 -0.09 6 6 -0.05 0.07 -0.07 -0.15 0.06 -0.10 -0.16 0.04 -0.10 7 1 -0.14 0.19 -0.19 -0.12 0.02 -0.06 -0.20 0.09 -0.15 8 1 0.15 0.08 -0.01 -0.23 0.06 -0.13 -0.11 0.05 -0.09 9 1 -0.01 0.14 -0.11 -0.16 0.04 -0.09 -0.16 0.08 -0.12 10 6 0.04 -0.00 -0.00 -0.00 0.10 0.11 -0.00 0.08 0.14 11 1 0.10 0.10 0.13 0.01 -0.02 0.09 -0.00 0.17 0.16 12 1 0.10 -0.10 -0.13 -0.01 -0.02 0.09 0.00 0.17 0.16 13 1 0.12 -0.00 -0.00 0.00 0.14 0.30 0.00 0.05 0.03 14 7 0.39 0.00 0.00 0.00 -0.00 0.23 0.00 -0.08 0.00 15 14 -0.09 0.00 -0.00 -0.00 -0.08 -0.02 -0.00 -0.08 -0.03 16 6 0.04 0.00 -0.00 0.00 -0.10 0.11 0.00 0.08 -0.14 17 1 0.10 0.10 -0.13 -0.01 0.02 0.09 -0.00 0.17 -0.16 18 1 0.10 -0.10 0.13 0.01 0.02 0.09 0.00 0.17 -0.16 19 1 0.12 0.00 -0.00 -0.00 -0.14 0.30 -0.00 0.05 -0.03 20 6 -0.05 -0.07 -0.07 -0.15 -0.06 -0.10 0.16 0.04 0.10 21 1 -0.01 -0.14 -0.11 -0.16 -0.04 -0.09 0.16 0.08 0.12 22 1 0.15 -0.08 -0.01 -0.23 -0.06 -0.13 0.11 0.05 0.09 23 1 -0.14 -0.19 -0.19 -0.12 -0.02 -0.06 0.20 0.09 0.15 24 6 -0.05 0.07 0.07 0.15 -0.06 -0.10 -0.16 0.04 0.10 25 1 -0.01 0.14 0.11 0.16 -0.04 -0.09 -0.16 0.08 0.12 26 1 -0.14 0.19 0.19 0.12 -0.02 -0.06 -0.20 0.09 0.15 27 1 0.15 0.08 0.01 0.23 -0.06 -0.13 -0.11 0.05 0.09 22 23 24 A2 B1 B2 Frequencies -- 620.0217 624.2182 629.8561 Red. masses -- 2.7987 2.8054 2.8055 Frc consts -- 0.6339 0.6441 0.6557 IR Inten -- 0.0000 76.8685 6.2102 Atom AN X Y Z X Y Z X Y Z 1 14 0.11 0.00 0.00 0.11 0.00 0.00 -0.00 0.03 0.11 2 6 -0.10 -0.07 0.10 -0.10 -0.07 0.10 0.06 0.05 -0.01 3 1 -0.01 0.05 -0.02 -0.02 0.05 -0.01 0.13 0.00 -0.13 4 1 -0.18 -0.00 0.06 -0.18 -0.00 0.06 -0.11 -0.07 0.05 5 1 -0.34 -0.06 0.18 -0.33 -0.06 0.17 0.15 0.02 -0.16 6 6 -0.10 0.07 -0.10 -0.10 0.07 -0.10 -0.06 0.05 -0.01 7 1 -0.01 -0.05 0.02 -0.02 -0.05 0.01 -0.13 0.00 -0.13 8 1 -0.34 0.06 -0.18 -0.33 0.06 -0.17 -0.15 0.02 -0.16 9 1 -0.18 0.00 -0.06 -0.18 0.00 -0.06 0.11 -0.07 0.05 10 6 0.04 -0.00 -0.00 0.04 -0.00 -0.00 -0.00 -0.14 -0.14 11 1 -0.05 -0.09 -0.14 -0.05 -0.10 -0.15 -0.02 -0.03 -0.13 12 1 -0.05 0.09 0.14 -0.05 0.10 0.15 0.02 -0.03 -0.13 13 1 -0.06 -0.00 -0.00 -0.06 -0.00 -0.00 0.00 -0.21 -0.38 14 7 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 15 14 -0.11 0.00 0.00 0.11 0.00 -0.00 -0.00 0.03 -0.11 16 6 -0.04 0.00 -0.00 0.04 -0.00 0.00 -0.00 -0.14 0.14 17 1 0.05 0.09 -0.14 -0.05 -0.10 0.15 -0.02 -0.03 0.13 18 1 0.05 -0.09 0.14 -0.05 0.10 -0.15 0.02 -0.03 0.13 19 1 0.06 0.00 -0.00 -0.06 -0.00 0.00 0.00 -0.21 0.38 20 6 0.10 0.07 0.10 -0.10 -0.07 -0.10 0.06 0.05 0.01 21 1 0.18 0.00 0.06 -0.18 -0.00 -0.06 -0.11 -0.07 -0.05 22 1 0.34 0.06 0.18 -0.33 -0.06 -0.17 0.15 0.02 0.16 23 1 0.01 -0.05 -0.02 -0.02 0.05 0.01 0.13 0.00 0.13 24 6 0.10 -0.07 -0.10 -0.10 0.07 0.10 -0.06 0.05 0.01 25 1 0.18 -0.00 -0.06 -0.18 0.00 0.06 0.11 -0.07 -0.05 26 1 0.01 0.05 0.02 -0.02 -0.05 -0.01 -0.13 0.00 0.13 27 1 0.34 -0.06 -0.18 -0.33 0.06 0.17 -0.15 0.02 0.16 25 26 27 A1 B1 A2 Frequencies -- 632.5140 661.3462 661.4070 Red. masses -- 2.7038 1.1617 1.1623 Frc consts -- 0.6373 0.2994 0.2996 IR Inten -- 70.8076 0.0011 0.0000 Atom AN X Y Z X Y Z X Y Z 1 14 -0.00 0.02 0.11 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.08 0.05 -0.01 -0.02 -0.01 -0.04 -0.03 -0.01 -0.04 3 1 0.15 0.01 -0.15 -0.17 -0.04 0.21 -0.17 -0.04 0.21 4 1 -0.11 -0.06 0.04 0.26 0.08 -0.07 0.26 0.07 -0.07 5 1 0.15 0.02 -0.16 0.05 0.02 0.09 0.05 0.02 0.09 6 6 -0.08 0.05 -0.01 -0.02 0.01 0.04 -0.03 0.01 0.04 7 1 -0.15 0.01 -0.15 -0.17 0.04 -0.21 -0.17 0.04 -0.21 8 1 -0.15 0.02 -0.16 0.05 -0.02 -0.09 0.05 -0.02 -0.09 9 1 0.11 -0.06 0.04 0.26 -0.08 0.07 0.26 -0.07 0.07 10 6 0.00 -0.13 -0.12 0.05 0.00 0.00 0.05 0.00 0.00 11 1 -0.02 -0.00 -0.11 -0.08 -0.14 -0.22 -0.08 -0.14 -0.22 12 1 0.02 -0.00 -0.11 -0.08 0.14 0.22 -0.08 0.14 0.22 13 1 0.00 -0.21 -0.39 -0.10 0.00 0.00 -0.10 -0.00 -0.00 14 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 14 0.00 -0.02 0.11 0.00 0.00 0.00 -0.00 0.00 0.00 16 6 -0.00 0.13 -0.12 0.05 0.00 0.00 -0.05 -0.00 0.00 17 1 0.02 0.00 -0.11 -0.08 -0.14 0.22 0.08 0.14 -0.22 18 1 -0.02 0.00 -0.11 -0.08 0.14 -0.22 0.08 -0.14 0.22 19 1 -0.00 0.21 -0.39 -0.10 0.00 -0.00 0.10 0.00 -0.00 20 6 -0.08 -0.05 -0.01 -0.02 -0.01 0.04 0.03 0.01 -0.04 21 1 0.11 0.06 0.04 0.26 0.08 0.07 -0.26 -0.07 -0.07 22 1 -0.15 -0.02 -0.16 0.05 0.02 -0.09 -0.05 -0.02 0.09 23 1 -0.15 -0.01 -0.15 -0.17 -0.04 -0.21 0.17 0.04 0.21 24 6 0.08 -0.05 -0.01 -0.02 0.01 -0.04 0.03 -0.01 0.04 25 1 -0.11 0.06 0.04 0.26 -0.08 -0.07 -0.26 0.07 0.07 26 1 0.15 -0.01 -0.15 -0.17 0.04 0.21 0.17 -0.04 -0.21 27 1 0.15 -0.02 -0.16 0.05 -0.02 0.09 -0.05 0.02 -0.09 28 29 30 A1 A2 B1 Frequencies -- 670.0528 746.8828 753.7023 Red. masses -- 2.7922 1.4137 1.4487 Frc consts -- 0.7386 0.4646 0.4849 IR Inten -- 4.2923 0.0000 57.3775 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.13 -0.02 0.05 0.00 -0.00 0.05 -0.00 -0.00 2 6 -0.08 0.02 0.04 -0.05 0.06 0.02 -0.05 0.06 0.02 3 1 -0.16 -0.13 0.12 -0.14 -0.17 0.10 -0.14 -0.17 0.10 4 1 -0.12 -0.11 0.11 -0.14 -0.17 0.14 -0.14 -0.17 0.14 5 1 0.13 0.00 -0.07 0.29 0.02 -0.18 0.29 0.02 -0.18 6 6 0.08 0.02 0.04 -0.05 -0.06 -0.02 -0.05 -0.06 -0.02 7 1 0.16 -0.13 0.12 -0.14 0.17 -0.10 -0.14 0.17 -0.10 8 1 -0.13 0.00 -0.07 0.29 -0.02 0.18 0.29 -0.02 0.18 9 1 0.12 -0.11 0.11 -0.14 0.17 -0.14 -0.14 0.17 -0.14 10 6 0.00 -0.01 -0.11 0.00 -0.00 0.00 0.01 -0.00 0.00 11 1 0.01 -0.23 -0.16 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 12 1 -0.01 -0.23 -0.16 -0.00 0.01 0.01 -0.00 0.01 0.02 13 1 -0.00 0.07 0.20 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 7 0.00 -0.00 0.11 0.00 0.00 0.00 -0.06 0.00 -0.00 15 14 -0.00 -0.13 -0.02 -0.05 -0.00 -0.00 0.05 -0.00 0.00 16 6 -0.00 0.01 -0.11 -0.00 0.00 0.00 0.01 -0.00 -0.00 17 1 -0.01 0.23 -0.16 0.00 0.01 -0.01 -0.00 -0.01 0.02 18 1 0.01 0.23 -0.16 0.00 -0.01 0.01 -0.00 0.01 -0.02 19 1 0.00 -0.07 0.20 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.08 -0.02 0.04 0.05 -0.06 0.02 -0.05 0.06 -0.02 21 1 0.12 0.11 0.11 0.14 0.17 0.14 -0.14 -0.17 -0.14 22 1 -0.13 -0.00 -0.07 -0.29 -0.02 -0.18 0.29 0.02 0.18 23 1 0.16 0.13 0.12 0.14 0.17 0.10 -0.14 -0.17 -0.10 24 6 -0.08 -0.02 0.04 0.05 0.06 -0.02 -0.05 -0.06 0.02 25 1 -0.12 0.11 0.11 0.14 -0.17 -0.14 -0.14 0.17 0.14 26 1 -0.16 0.13 0.12 0.14 -0.17 -0.10 -0.14 0.17 0.10 27 1 0.13 -0.00 -0.07 -0.29 0.02 0.18 0.29 -0.02 -0.18 31 32 33 B2 A1 B2 Frequencies -- 755.6713 756.6967 826.8951 Red. masses -- 1.4091 1.4425 1.5197 Frc consts -- 0.4741 0.4866 0.6122 IR Inten -- 7.2832 49.2126 3.5221 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.01 0.05 -0.00 0.01 0.05 0.00 0.01 0.06 2 6 0.03 -0.04 -0.00 0.03 -0.04 -0.00 -0.04 -0.01 -0.07 3 1 0.11 0.11 -0.08 0.12 0.11 -0.09 -0.22 -0.06 0.24 4 1 0.06 0.10 -0.07 0.05 0.09 -0.07 0.31 0.08 -0.10 5 1 -0.18 -0.01 0.11 -0.18 -0.01 0.11 0.10 0.03 0.08 6 6 -0.03 -0.04 -0.00 -0.03 -0.04 -0.00 0.04 -0.01 -0.07 7 1 -0.11 0.11 -0.08 -0.12 0.11 -0.09 0.22 -0.06 0.24 8 1 0.18 -0.01 0.11 0.18 -0.01 0.11 -0.10 0.03 0.08 9 1 -0.06 0.10 -0.07 -0.05 0.09 -0.07 -0.31 0.08 -0.10 10 6 0.00 0.05 -0.07 -0.00 0.05 -0.07 -0.00 -0.01 -0.01 11 1 0.02 -0.25 -0.13 0.02 -0.24 -0.13 -0.00 -0.01 -0.01 12 1 -0.02 -0.25 -0.13 -0.02 -0.24 -0.13 0.00 -0.01 -0.01 13 1 -0.00 0.15 0.35 0.00 0.15 0.34 0.00 -0.03 -0.05 14 7 -0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.00 -0.00 -0.00 15 14 0.00 0.01 -0.05 -0.00 -0.01 0.05 0.00 0.01 -0.06 16 6 0.00 0.05 0.07 -0.00 -0.05 -0.07 -0.00 -0.01 0.01 17 1 0.02 -0.25 0.13 -0.02 0.24 -0.13 -0.00 -0.01 0.01 18 1 -0.02 -0.25 0.13 0.02 0.24 -0.13 0.00 -0.01 0.01 19 1 0.00 0.15 -0.35 -0.00 -0.15 0.34 0.00 -0.03 0.05 20 6 0.03 -0.04 0.00 -0.03 0.04 -0.00 -0.04 -0.01 0.07 21 1 0.06 0.10 0.07 -0.05 -0.09 -0.07 0.31 0.08 0.10 22 1 -0.18 -0.01 -0.11 0.18 0.01 0.11 0.10 0.03 -0.08 23 1 0.11 0.11 0.08 -0.12 -0.11 -0.09 -0.22 -0.06 -0.24 24 6 -0.03 -0.04 0.00 0.03 0.04 -0.00 0.04 -0.01 0.07 25 1 -0.06 0.10 0.07 0.05 -0.09 -0.07 -0.31 0.08 0.10 26 1 -0.11 0.11 0.08 0.12 -0.11 -0.09 0.22 -0.06 -0.24 27 1 0.18 -0.01 -0.11 -0.18 0.01 0.11 -0.10 0.03 -0.08 34 35 36 A2 B1 A1 Frequencies -- 828.5937 830.9825 832.8971 Red. masses -- 1.5071 1.5225 1.5569 Frc consts -- 0.6097 0.6194 0.6363 IR Inten -- 0.0000 126.4318 128.7297 Atom AN X Y Z X Y Z X Y Z 1 14 -0.06 0.00 -0.00 -0.06 0.00 0.00 0.00 0.02 0.06 2 6 0.03 0.02 0.03 0.03 0.02 0.03 -0.03 -0.01 -0.07 3 1 0.13 0.03 -0.14 0.13 0.03 -0.14 -0.21 -0.04 0.23 4 1 -0.17 -0.05 0.06 -0.17 -0.05 0.06 0.32 0.09 -0.11 5 1 0.02 -0.00 -0.10 0.02 -0.00 -0.10 0.07 0.03 0.10 6 6 0.03 -0.02 -0.03 0.03 -0.02 -0.03 0.03 -0.01 -0.07 7 1 0.13 -0.03 0.14 0.13 -0.03 0.14 0.21 -0.04 0.23 8 1 0.02 0.00 0.10 0.02 0.00 0.10 -0.07 0.03 0.10 9 1 -0.17 0.05 -0.06 -0.17 0.05 -0.06 -0.32 0.09 -0.11 10 6 0.10 -0.00 0.00 0.10 -0.00 -0.00 -0.00 -0.02 -0.01 11 1 -0.10 -0.19 -0.32 -0.10 -0.19 -0.32 -0.00 0.00 -0.01 12 1 -0.10 0.19 0.32 -0.10 0.19 0.32 0.00 0.00 -0.01 13 1 -0.14 -0.00 -0.00 -0.14 -0.00 -0.00 0.00 -0.04 -0.08 14 7 -0.00 0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.03 15 14 0.06 0.00 -0.00 -0.06 -0.00 -0.00 0.00 -0.02 0.06 16 6 -0.10 -0.00 -0.00 0.10 0.00 -0.00 -0.00 0.02 -0.01 17 1 0.10 0.19 -0.32 -0.10 -0.19 0.32 0.00 -0.00 -0.01 18 1 0.10 -0.19 0.32 -0.10 0.19 -0.32 -0.00 -0.00 -0.01 19 1 0.14 -0.00 0.00 -0.14 -0.00 0.00 0.00 0.04 -0.08 20 6 -0.03 -0.02 0.03 0.03 0.02 -0.03 0.03 0.01 -0.07 21 1 0.17 0.05 0.06 -0.17 -0.05 -0.06 -0.32 -0.09 -0.11 22 1 -0.02 0.00 -0.10 0.02 -0.00 0.10 -0.07 -0.03 0.10 23 1 -0.13 -0.03 -0.14 0.13 0.03 0.14 0.21 0.04 0.23 24 6 -0.03 0.02 -0.03 0.03 -0.02 0.03 -0.03 0.01 -0.07 25 1 0.17 -0.05 -0.06 -0.17 0.05 0.06 0.32 -0.09 -0.11 26 1 -0.13 0.03 0.14 0.13 -0.03 -0.14 -0.21 0.04 0.23 27 1 -0.02 -0.00 0.10 0.02 0.00 -0.10 0.07 -0.03 0.10 37 38 39 B2 A1 B2 Frequencies -- 838.1091 904.3408 1242.8237 Red. masses -- 1.4748 2.0993 2.4426 Frc consts -- 0.6104 1.0115 2.2229 IR Inten -- 199.0168 16.7722 390.6247 Atom AN X Y Z X Y Z X Y Z 1 14 -0.00 -0.05 0.01 -0.00 0.11 -0.03 0.00 -0.06 0.01 2 6 -0.02 0.06 0.00 0.01 -0.07 0.01 -0.05 -0.02 0.04 3 1 -0.08 -0.12 0.05 0.08 0.13 -0.05 0.13 0.09 -0.21 4 1 -0.08 -0.12 0.10 0.03 0.11 -0.08 0.22 0.13 -0.05 5 1 0.25 0.03 -0.16 -0.28 -0.04 0.17 0.23 -0.03 -0.13 6 6 0.02 0.06 0.00 -0.01 -0.07 0.01 0.05 -0.02 0.04 7 1 0.08 -0.12 0.05 -0.08 0.13 -0.05 -0.13 0.09 -0.21 8 1 -0.25 0.03 -0.16 0.28 -0.04 0.17 -0.23 -0.03 -0.13 9 1 0.08 -0.12 0.10 -0.03 0.11 -0.08 -0.22 0.13 -0.05 10 6 0.00 0.06 -0.04 0.00 -0.07 0.03 -0.00 -0.02 -0.02 11 1 0.02 -0.17 -0.07 -0.03 0.15 0.05 0.03 0.08 0.07 12 1 -0.02 -0.17 -0.07 0.03 0.15 0.05 -0.03 0.08 0.07 13 1 -0.00 0.15 0.31 -0.00 -0.15 -0.30 0.00 0.02 0.10 14 7 0.00 -0.05 -0.00 0.00 0.00 0.04 -0.00 0.28 0.00 15 14 0.00 -0.05 -0.01 0.00 -0.11 -0.03 -0.00 -0.06 -0.01 16 6 -0.00 0.06 0.04 -0.00 0.07 0.03 0.00 -0.02 0.02 17 1 0.02 -0.17 0.07 0.03 -0.15 0.05 0.03 0.08 -0.07 18 1 -0.02 -0.17 0.07 -0.03 -0.15 0.05 -0.03 0.08 -0.07 19 1 0.00 0.15 -0.31 0.00 0.15 -0.30 -0.00 0.02 -0.10 20 6 -0.02 0.06 -0.00 -0.01 0.07 0.01 -0.05 -0.02 -0.04 21 1 -0.08 -0.12 -0.10 -0.03 -0.11 -0.08 0.22 0.13 0.05 22 1 0.25 0.03 0.16 0.28 0.04 0.17 0.23 -0.03 0.13 23 1 -0.08 -0.12 -0.05 -0.08 -0.13 -0.05 0.13 0.09 0.21 24 6 0.02 0.06 -0.00 0.01 0.07 0.01 0.05 -0.02 -0.04 25 1 0.08 -0.12 -0.10 0.03 -0.11 -0.08 -0.22 0.13 0.05 26 1 0.08 -0.12 -0.05 0.08 -0.13 -0.05 -0.13 0.09 0.21 27 1 -0.25 0.03 0.16 -0.28 0.04 0.17 -0.23 -0.03 0.13 40 41 42 A2 B2 B1 Frequencies -- 1246.6108 1247.9797 1248.1053 Red. masses -- 1.2536 1.2933 1.2520 Frc consts -- 1.1478 1.1867 1.1491 IR Inten -- 0.0000 5.9777 93.0739 Atom AN X Y Z X Y Z X Y Z 1 14 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 2 6 -0.06 -0.02 0.04 0.03 0.01 -0.02 -0.06 -0.02 0.04 3 1 0.14 0.11 -0.22 -0.06 -0.05 0.10 0.14 0.11 -0.22 4 1 0.24 0.14 -0.06 -0.11 -0.07 0.02 0.24 0.14 -0.06 5 1 0.25 -0.03 -0.13 -0.11 0.02 0.07 0.25 -0.03 -0.13 6 6 -0.06 0.02 -0.04 -0.03 0.01 -0.02 -0.06 0.02 -0.04 7 1 0.14 -0.11 0.22 0.06 -0.05 0.10 0.14 -0.11 0.22 8 1 0.25 0.03 0.13 0.11 0.02 0.07 0.25 0.03 0.13 9 1 0.24 -0.14 0.06 0.11 -0.07 0.02 0.24 -0.14 0.06 10 6 -0.00 -0.00 -0.00 0.00 -0.06 -0.08 -0.00 -0.00 -0.00 11 1 0.00 -0.00 0.00 0.13 0.25 0.22 0.00 -0.00 0.00 12 1 0.00 0.00 -0.00 -0.13 0.25 0.22 0.00 0.00 -0.00 13 1 0.01 0.00 0.00 -0.00 0.08 0.35 0.01 0.00 0.00 14 7 -0.00 -0.00 -0.00 0.00 0.05 0.00 -0.00 0.00 -0.00 15 14 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 16 6 0.00 -0.00 0.00 0.00 -0.06 0.08 -0.00 -0.00 0.00 17 1 -0.00 0.00 0.00 0.13 0.25 -0.22 0.00 -0.00 -0.00 18 1 -0.00 -0.00 -0.00 -0.13 0.25 -0.22 0.00 0.00 0.00 19 1 -0.01 0.00 -0.00 -0.00 0.08 -0.35 0.01 0.00 -0.00 20 6 0.06 0.02 0.04 0.03 0.01 0.02 -0.06 -0.02 -0.04 21 1 -0.24 -0.14 -0.06 -0.11 -0.07 -0.02 0.24 0.14 0.06 22 1 -0.25 0.03 -0.13 -0.11 0.02 -0.07 0.25 -0.03 0.13 23 1 -0.14 -0.11 -0.22 -0.06 -0.05 -0.10 0.14 0.11 0.22 24 6 0.06 -0.02 -0.04 -0.03 0.01 0.02 -0.06 0.02 0.04 25 1 -0.24 0.14 0.06 0.11 -0.07 -0.02 0.24 -0.14 -0.06 26 1 -0.14 0.11 0.22 0.06 -0.05 -0.10 0.14 -0.11 -0.22 27 1 -0.25 -0.03 0.13 0.11 0.02 -0.07 0.25 0.03 -0.13 43 44 45 A1 A1 B2 Frequencies -- 1248.5199 1257.8509 1263.7821 Red. masses -- 1.2567 1.2341 2.0381 Frc consts -- 1.1542 1.1504 1.9179 IR Inten -- 92.2119 1.3915 665.3532 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.01 0.00 0.01 -0.00 0.00 -0.06 0.01 2 6 0.03 0.01 -0.02 -0.05 -0.02 0.03 0.04 0.02 -0.03 3 1 -0.08 -0.06 0.13 0.12 0.09 -0.18 -0.11 -0.09 0.18 4 1 -0.14 -0.09 0.03 0.19 0.12 -0.05 -0.19 -0.12 0.04 5 1 -0.14 0.02 0.08 0.20 -0.03 -0.11 -0.20 0.03 0.10 6 6 -0.03 0.01 -0.02 0.05 -0.02 0.03 -0.04 0.02 -0.03 7 1 0.08 -0.06 0.13 -0.12 0.09 -0.18 0.11 -0.09 0.18 8 1 0.14 0.02 0.08 -0.20 -0.03 -0.11 0.20 0.03 0.10 9 1 0.14 -0.09 0.03 -0.19 0.12 -0.05 0.19 -0.12 0.04 10 6 -0.00 -0.05 -0.07 -0.00 -0.04 -0.05 -0.00 0.03 0.05 11 1 0.12 0.23 0.20 0.08 0.17 0.15 -0.08 -0.16 -0.14 12 1 -0.12 0.23 0.20 -0.08 0.17 0.15 0.08 -0.16 -0.14 13 1 0.00 0.07 0.32 0.00 0.05 0.23 0.00 -0.05 -0.23 14 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.22 0.00 15 14 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.06 -0.01 16 6 0.00 0.05 -0.07 0.00 0.04 -0.05 0.00 0.03 -0.05 17 1 -0.12 -0.23 0.20 -0.08 -0.17 0.15 -0.08 -0.16 0.14 18 1 0.12 -0.23 0.20 0.08 -0.17 0.15 0.08 -0.16 0.14 19 1 -0.00 -0.07 0.32 -0.00 -0.05 0.23 -0.00 -0.05 0.23 20 6 -0.03 -0.01 -0.02 0.05 0.02 0.03 0.04 0.02 0.03 21 1 0.14 0.09 0.03 -0.19 -0.12 -0.05 -0.19 -0.12 -0.04 22 1 0.14 -0.02 0.08 -0.20 0.03 -0.11 -0.20 0.03 -0.10 23 1 0.08 0.06 0.13 -0.12 -0.09 -0.18 -0.11 -0.09 -0.18 24 6 0.03 -0.01 -0.02 -0.05 0.02 0.03 -0.04 0.02 0.03 25 1 -0.14 0.09 0.03 0.19 -0.12 -0.05 0.19 -0.12 -0.04 26 1 -0.08 0.06 0.13 0.12 -0.09 -0.18 0.11 -0.09 -0.18 27 1 -0.14 -0.02 0.08 0.20 0.03 -0.11 0.20 0.03 -0.10 46 47 48 A2 B1 A2 Frequencies -- 1449.2809 1450.9620 1455.0060 Red. masses -- 1.0575 1.0574 1.0560 Frc consts -- 1.3087 1.3115 1.3171 IR Inten -- 0.0000 0.1256 0.0000 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.01 0.00 0.02 0.01 0.00 0.02 0.01 -0.03 -0.01 3 1 -0.05 -0.17 0.05 -0.04 -0.17 0.03 -0.03 0.30 0.18 4 1 0.01 0.18 -0.09 0.02 0.16 -0.08 -0.24 0.11 -0.09 5 1 -0.14 -0.06 -0.26 -0.14 -0.05 -0.23 0.19 -0.01 0.01 6 6 0.01 -0.00 -0.02 0.01 -0.00 -0.02 0.01 0.03 0.01 7 1 -0.05 0.17 -0.05 -0.04 0.17 -0.03 -0.03 -0.30 -0.18 8 1 -0.14 0.06 0.26 -0.14 0.05 0.23 0.19 0.01 -0.01 9 1 0.01 -0.18 0.09 0.02 -0.16 0.08 -0.24 -0.11 0.09 10 6 -0.03 -0.00 0.00 -0.03 -0.00 0.00 -0.01 -0.00 0.00 11 1 0.03 -0.20 0.01 0.03 -0.22 0.01 0.01 -0.09 0.00 12 1 0.03 0.20 -0.01 0.03 0.22 -0.01 0.01 0.09 -0.00 13 1 0.31 0.00 0.00 0.35 -0.00 0.00 0.14 0.00 0.00 14 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 14 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 0.03 0.00 0.00 -0.03 -0.00 -0.00 0.01 0.00 0.00 17 1 -0.03 0.20 0.01 0.03 -0.22 -0.01 -0.01 0.09 0.00 18 1 -0.03 -0.20 -0.01 0.03 0.22 0.01 -0.01 -0.09 -0.00 19 1 -0.31 -0.00 0.00 0.35 -0.00 -0.00 -0.14 -0.00 0.00 20 6 -0.01 -0.00 0.02 0.01 0.00 -0.02 -0.01 0.03 -0.01 21 1 -0.01 -0.18 -0.09 0.02 0.16 0.08 0.24 -0.11 -0.09 22 1 0.14 0.06 -0.26 -0.14 -0.05 0.23 -0.19 0.01 0.01 23 1 0.05 0.17 0.05 -0.04 -0.17 -0.03 0.03 -0.30 0.18 24 6 -0.01 0.00 -0.02 0.01 -0.00 0.02 -0.01 -0.03 0.01 25 1 -0.01 0.18 0.09 0.02 -0.16 -0.08 0.24 0.11 0.09 26 1 0.05 -0.17 -0.05 -0.04 0.17 0.03 0.03 0.30 -0.18 27 1 0.14 -0.06 0.26 -0.14 0.05 -0.23 -0.19 -0.01 -0.01 49 50 51 B2 B1 A1 Frequencies -- 1456.2058 1458.6477 1458.6842 Red. masses -- 1.0551 1.0554 1.0553 Frc consts -- 1.3182 1.3230 1.3230 IR Inten -- 0.3062 0.7618 0.0743 Atom AN X Y Z X Y Z X Y Z 1 14 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.01 -0.01 0.01 0.00 -0.03 -0.01 0.01 -0.01 0.01 3 1 -0.06 0.03 0.14 -0.02 0.30 0.15 -0.05 0.04 0.12 4 1 -0.13 0.21 -0.12 -0.22 0.08 -0.07 -0.11 0.18 -0.10 5 1 -0.01 -0.05 -0.20 0.19 -0.00 0.05 0.00 -0.04 -0.16 6 6 -0.01 -0.01 0.01 0.00 0.03 0.01 -0.01 -0.01 0.01 7 1 0.06 0.03 0.14 -0.02 -0.30 -0.15 0.05 0.04 0.12 8 1 0.01 -0.05 -0.20 0.19 0.00 -0.05 -0.00 -0.04 -0.16 9 1 0.13 0.21 -0.12 -0.22 -0.08 0.07 0.11 0.18 -0.10 10 6 -0.00 0.03 -0.02 -0.02 0.00 -0.00 0.00 0.03 -0.02 11 1 0.18 -0.15 0.20 0.02 -0.13 0.00 0.21 -0.18 0.23 12 1 -0.18 -0.15 0.20 0.02 0.13 -0.00 -0.21 -0.18 0.23 13 1 0.00 -0.02 -0.16 0.21 -0.00 -0.00 -0.00 -0.03 -0.19 14 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 14 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.03 0.02 -0.02 -0.00 -0.00 -0.00 -0.03 -0.02 17 1 0.18 -0.15 -0.20 0.02 -0.13 -0.00 -0.21 0.18 0.23 18 1 -0.18 -0.15 -0.20 0.02 0.13 0.00 0.21 0.18 0.23 19 1 0.00 -0.02 0.16 0.21 0.00 -0.00 0.00 0.03 -0.19 20 6 0.01 -0.01 -0.01 0.00 -0.03 0.01 -0.01 0.01 0.01 21 1 -0.13 0.21 0.12 -0.22 0.08 0.07 0.11 -0.18 -0.10 22 1 -0.01 -0.05 0.20 0.19 -0.00 -0.05 -0.00 0.04 -0.16 23 1 -0.06 0.03 -0.14 -0.02 0.30 -0.15 0.05 -0.04 0.12 24 6 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.01 0.01 0.01 25 1 0.13 0.21 0.12 -0.22 -0.08 -0.07 -0.11 -0.18 -0.10 26 1 0.06 0.03 -0.14 -0.02 -0.30 0.15 -0.05 -0.04 0.12 27 1 0.01 -0.05 0.20 0.19 0.00 0.05 0.00 0.04 -0.16 52 53 54 A2 B2 B1 Frequencies -- 1461.2599 1461.3221 1463.2763 Red. masses -- 1.0525 1.0531 1.0537 Frc consts -- 1.3241 1.3250 1.3292 IR Inten -- 0.0000 0.0002 5.1751 Atom AN X Y Z X Y Z X Y Z 1 14 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.01 0.01 -0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.02 3 1 0.05 0.03 -0.10 0.04 0.28 0.02 0.06 -0.01 -0.13 4 1 0.07 -0.18 0.10 -0.10 -0.13 0.05 0.11 -0.22 0.13 5 1 0.04 0.05 0.20 0.21 0.05 0.24 0.02 0.06 0.22 6 6 -0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.01 -0.01 0.02 7 1 0.05 -0.03 0.10 -0.04 0.28 0.02 0.06 0.01 0.13 8 1 0.04 -0.05 -0.20 -0.21 0.05 0.24 0.02 -0.06 -0.22 9 1 0.07 0.18 -0.10 0.10 -0.13 0.05 0.11 0.22 -0.13 10 6 -0.03 0.00 -0.00 0.00 0.01 -0.01 -0.03 -0.00 0.00 11 1 0.03 -0.25 0.00 0.10 -0.09 0.11 0.03 -0.21 0.00 12 1 0.03 0.25 -0.00 -0.10 -0.09 0.11 0.03 0.21 -0.00 13 1 0.40 -0.00 -0.00 -0.00 -0.01 -0.10 0.33 0.00 0.00 14 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 14 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.03 -0.00 -0.00 -0.00 0.01 0.01 -0.03 -0.00 -0.00 17 1 -0.03 0.25 0.00 0.10 -0.09 -0.11 0.03 -0.21 -0.00 18 1 -0.03 -0.25 -0.00 -0.10 -0.09 -0.11 0.03 0.21 0.00 19 1 -0.40 0.00 -0.00 0.00 -0.01 0.10 0.33 0.00 -0.00 20 6 0.01 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.01 0.02 21 1 -0.07 0.18 0.10 -0.10 -0.13 -0.05 0.11 -0.22 -0.13 22 1 -0.04 -0.05 0.20 0.21 0.05 -0.24 0.02 0.06 -0.22 23 1 -0.05 -0.03 -0.10 0.04 0.28 -0.02 0.06 -0.01 0.13 24 6 0.01 0.01 0.01 0.01 -0.01 0.02 -0.01 -0.01 -0.02 25 1 -0.07 -0.18 -0.10 0.10 -0.13 -0.05 0.11 0.22 0.13 26 1 -0.05 0.03 0.10 -0.04 0.28 -0.02 0.06 0.01 -0.13 27 1 -0.04 0.05 -0.20 -0.21 0.05 -0.24 0.02 -0.06 0.22 55 56 57 A1 B2 A1 Frequencies -- 1464.9403 1472.9252 1476.8987 Red. masses -- 1.0526 1.0495 1.0487 Frc consts -- 1.3309 1.3415 1.3478 IR Inten -- 8.8023 5.5125 0.4399 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 2 6 -0.01 -0.01 -0.02 -0.01 0.02 -0.00 0.01 -0.02 -0.00 3 1 0.04 0.26 -0.00 0.04 -0.19 -0.16 -0.04 0.21 0.17 4 1 -0.08 -0.16 0.07 0.19 -0.13 0.09 -0.21 0.15 -0.10 5 1 0.20 0.06 0.27 -0.12 0.02 0.06 0.13 -0.03 -0.07 6 6 0.01 -0.01 -0.02 0.01 0.02 -0.00 -0.01 -0.02 -0.00 7 1 -0.04 0.26 -0.00 -0.04 -0.19 -0.16 0.04 0.21 0.17 8 1 -0.20 0.06 0.27 0.12 0.02 0.06 -0.13 -0.03 -0.07 9 1 0.08 -0.16 0.07 -0.19 -0.13 0.09 0.21 0.15 -0.10 10 6 0.00 0.01 -0.01 -0.00 0.02 -0.02 -0.00 -0.02 0.01 11 1 0.09 -0.08 0.10 0.18 -0.14 0.20 -0.15 0.12 -0.17 12 1 -0.09 -0.08 0.10 -0.18 -0.14 0.20 0.15 0.12 -0.17 13 1 -0.00 -0.01 -0.08 -0.00 -0.03 -0.16 0.00 0.02 0.14 14 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 14 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 6 -0.00 -0.01 -0.01 -0.00 0.02 0.02 0.00 0.02 0.01 17 1 -0.09 0.08 0.10 0.18 -0.14 -0.20 0.15 -0.12 -0.17 18 1 0.09 0.08 0.10 -0.18 -0.14 -0.20 -0.15 -0.12 -0.17 19 1 0.00 0.01 -0.08 0.00 -0.03 0.16 -0.00 -0.02 0.14 20 6 0.01 0.01 -0.02 -0.01 0.02 0.00 -0.01 0.02 -0.00 21 1 0.08 0.16 0.07 0.19 -0.13 -0.09 0.21 -0.15 -0.10 22 1 -0.20 -0.06 0.27 -0.12 0.02 -0.06 -0.13 0.03 -0.07 23 1 -0.04 -0.26 -0.00 0.04 -0.19 0.16 0.04 -0.21 0.17 24 6 -0.01 0.01 -0.02 0.01 0.02 0.00 0.01 0.02 -0.00 25 1 -0.08 0.16 0.07 -0.19 -0.13 -0.09 -0.21 -0.15 -0.10 26 1 0.04 -0.26 -0.00 -0.04 -0.19 0.16 -0.04 -0.21 0.17 27 1 0.20 -0.06 0.27 0.12 0.02 -0.06 0.13 0.03 -0.07 58 59 60 A2 B1 B2 Frequencies -- 2984.8242 2984.9731 2986.6322 Red. masses -- 1.0357 1.0359 1.0355 Frc consts -- 5.4366 5.4382 5.4418 IR Inten -- 0.0000 75.4833 7.2772 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 6 -0.02 -0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.01 3 1 0.20 -0.05 0.13 0.19 -0.05 0.13 0.16 -0.04 0.10 4 1 0.00 -0.13 -0.21 0.00 -0.13 -0.21 0.00 -0.11 -0.17 5 1 -0.02 0.36 -0.07 -0.02 0.36 -0.07 -0.02 0.29 -0.06 6 6 -0.02 0.01 -0.01 -0.02 0.02 -0.01 0.01 -0.01 0.01 7 1 0.20 0.05 -0.13 0.19 0.05 -0.13 -0.16 -0.04 0.10 8 1 -0.02 -0.36 0.07 -0.02 -0.36 0.07 0.02 0.29 -0.06 9 1 0.00 0.13 0.21 0.00 0.13 0.21 -0.00 -0.11 -0.17 10 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 11 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.16 0.04 -0.11 12 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.16 0.04 -0.11 13 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.28 0.08 14 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 14 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 17 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.16 0.04 0.11 18 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.16 0.04 0.11 19 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.28 -0.08 20 6 0.02 0.01 0.01 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 21 1 -0.00 0.13 -0.21 0.00 -0.13 0.21 0.00 -0.11 0.17 22 1 0.02 -0.36 -0.07 -0.02 0.36 0.07 -0.02 0.29 0.06 23 1 -0.20 0.05 0.13 0.19 -0.05 -0.13 0.16 -0.04 -0.10 24 6 0.02 -0.01 -0.01 -0.02 0.02 0.01 0.01 -0.01 -0.01 25 1 -0.00 -0.13 0.21 0.00 0.13 -0.21 -0.00 -0.11 0.17 26 1 -0.20 -0.05 -0.13 0.19 0.05 0.13 -0.16 -0.04 -0.10 27 1 0.02 0.36 0.07 -0.02 -0.36 -0.07 0.02 0.29 0.06 61 62 63 A1 B2 A1 Frequencies -- 2986.8289 2991.6028 2992.8507 Red. masses -- 1.0355 1.0348 1.0342 Frc consts -- 5.4430 5.4563 5.4577 IR Inten -- 79.7250 129.8608 0.0011 Atom AN X Y Z X Y Z X Y Z 1 14 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 3 1 -0.15 0.04 -0.10 0.12 -0.03 0.07 0.13 -0.03 0.08 4 1 -0.00 0.10 0.16 0.00 -0.07 -0.12 0.00 -0.09 -0.14 5 1 0.02 -0.27 0.05 -0.01 0.19 -0.04 -0.01 0.22 -0.04 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 7 1 0.15 0.04 -0.10 -0.12 -0.03 0.07 -0.13 -0.03 0.08 8 1 -0.02 -0.27 0.05 0.01 0.19 -0.04 0.01 0.22 -0.04 9 1 0.00 0.10 0.16 -0.00 -0.07 -0.12 -0.00 -0.09 -0.14 10 6 -0.00 -0.02 -0.01 -0.00 -0.02 -0.02 -0.00 -0.02 -0.02 11 1 -0.18 -0.05 0.12 -0.24 -0.06 0.16 -0.23 -0.06 0.15 12 1 0.18 -0.05 0.12 0.24 -0.06 0.16 0.23 -0.06 0.15 13 1 -0.00 0.31 -0.09 -0.00 0.39 -0.12 -0.00 0.36 -0.11 14 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 15 14 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 0.00 0.02 -0.01 -0.00 -0.02 0.02 0.00 0.02 -0.02 17 1 0.18 0.05 0.12 -0.24 -0.06 -0.16 0.23 0.06 0.15 18 1 -0.18 0.05 0.12 0.24 -0.06 -0.16 -0.23 0.06 0.15 19 1 0.00 -0.31 -0.09 -0.00 0.39 0.12 0.00 -0.36 -0.11 20 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 21 1 0.00 -0.10 0.16 0.00 -0.07 0.12 -0.00 0.09 -0.14 22 1 -0.02 0.27 0.05 -0.01 0.19 0.04 0.01 -0.22 -0.04 23 1 0.15 -0.04 -0.10 0.12 -0.03 -0.07 -0.13 0.03 0.08 24 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 25 1 -0.00 -0.10 0.16 -0.00 -0.07 0.12 0.00 0.09 -0.14 26 1 -0.15 -0.04 -0.10 -0.12 -0.03 -0.07 0.13 0.03 0.08 27 1 0.02 0.27 0.05 0.01 0.19 0.04 -0.01 -0.22 -0.04 64 65 66 A2 B1 B2 Frequencies -- 3046.6100 3047.8695 3048.9274 Red. masses -- 1.0978 1.0972 1.0978 Frc consts -- 6.0033 6.0054 6.0129 IR Inten -- 0.0000 10.2043 53.8950 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.02 -0.04 -0.01 0.02 -0.04 -0.01 0.01 -0.03 -0.00 3 1 -0.18 0.03 -0.11 -0.19 0.03 -0.12 -0.16 0.03 -0.10 4 1 -0.01 0.14 0.26 -0.01 0.14 0.26 -0.00 0.11 0.20 5 1 -0.01 0.33 -0.07 -0.01 0.32 -0.07 -0.01 0.27 -0.06 6 6 0.02 0.04 0.01 0.02 0.04 0.01 -0.01 -0.03 -0.00 7 1 -0.18 -0.03 0.11 -0.19 -0.03 0.12 0.16 0.03 -0.10 8 1 -0.01 -0.33 0.07 -0.01 -0.32 0.07 0.01 0.27 -0.06 9 1 -0.01 -0.14 -0.26 -0.01 -0.14 -0.26 0.00 0.11 0.20 10 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.02 11 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.17 -0.03 0.11 12 1 0.01 -0.00 0.01 0.01 -0.00 0.01 0.17 -0.03 0.11 13 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.27 0.07 14 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 14 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.03 0.02 17 1 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.17 -0.03 -0.11 18 1 -0.01 0.00 0.01 0.01 -0.00 -0.01 0.17 -0.03 -0.11 19 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.27 -0.07 20 6 -0.02 0.04 -0.01 0.02 -0.04 0.01 0.01 -0.03 0.00 21 1 0.01 -0.14 0.26 -0.01 0.14 -0.26 -0.00 0.11 -0.20 22 1 0.01 -0.33 -0.07 -0.01 0.32 0.07 -0.01 0.27 0.06 23 1 0.18 -0.03 -0.11 -0.19 0.03 0.12 -0.16 0.03 0.10 24 6 -0.02 -0.04 0.01 0.02 0.04 -0.01 -0.01 -0.03 0.00 25 1 0.01 0.14 -0.26 -0.01 -0.14 0.26 0.00 0.11 -0.20 26 1 0.18 0.03 0.11 -0.19 -0.03 -0.12 0.16 0.03 0.10 27 1 0.01 0.33 0.07 -0.01 -0.32 -0.07 0.01 0.27 0.06 67 68 69 A1 B2 A1 Frequencies -- 3049.7881 3054.8867 3055.6746 Red. masses -- 1.0976 1.0978 1.0976 Frc consts -- 6.0151 6.0361 6.0383 IR Inten -- 11.1945 251.4403 11.4406 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.01 0.03 0.00 0.01 -0.02 -0.01 0.01 -0.03 -0.01 3 1 0.17 -0.03 0.10 -0.08 0.01 -0.05 -0.10 0.02 -0.06 4 1 0.00 -0.09 -0.18 -0.01 0.09 0.16 -0.01 0.09 0.17 5 1 0.01 -0.26 0.05 -0.00 0.19 -0.04 -0.01 0.22 -0.05 6 6 0.01 0.03 0.00 -0.01 -0.02 -0.01 -0.01 -0.03 -0.01 7 1 -0.17 -0.03 0.10 0.08 0.01 -0.05 0.10 0.02 -0.06 8 1 -0.01 -0.26 0.05 0.00 0.19 -0.04 0.01 0.22 -0.05 9 1 -0.00 -0.09 -0.18 0.01 0.09 0.16 0.01 0.09 0.17 10 6 -0.00 -0.03 0.03 -0.00 -0.04 0.03 -0.00 -0.04 0.03 11 1 0.19 0.03 -0.12 0.24 0.04 -0.16 0.22 0.04 -0.15 12 1 -0.19 0.03 -0.12 -0.24 0.04 -0.16 -0.22 0.04 -0.15 13 1 -0.00 0.29 -0.08 -0.00 0.39 -0.10 -0.00 0.38 -0.10 14 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 14 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 0.00 0.03 0.03 -0.00 -0.04 -0.03 0.00 0.04 0.03 17 1 -0.19 -0.03 -0.12 0.24 0.04 0.16 -0.22 -0.04 -0.15 18 1 0.19 -0.03 -0.12 -0.24 0.04 0.16 0.22 -0.04 -0.15 19 1 0.00 -0.29 -0.08 -0.00 0.39 0.10 0.00 -0.38 -0.10 20 6 0.01 -0.03 0.00 0.01 -0.02 0.01 -0.01 0.03 -0.01 21 1 -0.00 0.09 -0.18 -0.01 0.09 -0.16 0.01 -0.09 0.17 22 1 -0.01 0.26 0.05 -0.00 0.19 0.04 0.01 -0.22 -0.05 23 1 -0.17 0.03 0.10 -0.08 0.01 0.05 0.10 -0.02 -0.06 24 6 -0.01 -0.03 0.00 -0.01 -0.02 0.01 0.01 0.03 -0.01 25 1 0.00 0.09 -0.18 0.01 0.09 -0.16 -0.01 -0.09 0.17 26 1 0.17 0.03 0.10 0.08 0.01 0.05 -0.10 -0.02 -0.06 27 1 0.01 0.26 0.05 0.00 0.19 0.04 -0.01 -0.22 -0.05 70 71 72 A2 B1 B2 Frequencies -- 3061.2532 3061.9134 3062.6547 Red. masses -- 1.1005 1.1006 1.0993 Frc consts -- 6.0763 6.0795 6.0750 IR Inten -- 0.0000 7.1061 0.1422 Atom AN X Y Z X Y Z X Y Z 1 14 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.02 -0.00 -0.04 -0.02 -0.00 -0.04 -0.02 -0.00 -0.04 3 1 0.31 -0.07 0.18 0.30 -0.07 0.17 0.32 -0.08 0.18 4 1 -0.02 0.15 0.26 -0.02 0.15 0.26 -0.02 0.16 0.27 5 1 -0.00 -0.03 -0.00 -0.00 -0.03 -0.00 -0.00 -0.03 -0.00 6 6 -0.02 0.00 0.04 -0.02 0.00 0.04 0.02 -0.00 -0.04 7 1 0.31 0.07 -0.18 0.30 0.07 -0.17 -0.32 -0.08 0.18 8 1 -0.00 0.03 0.00 -0.00 0.03 0.00 0.00 -0.03 -0.00 9 1 -0.02 -0.15 -0.26 -0.02 -0.15 -0.26 0.02 0.16 0.27 10 6 0.02 -0.00 0.00 0.03 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.12 -0.03 0.09 -0.15 -0.04 0.11 -0.02 -0.00 0.02 12 1 -0.12 0.03 -0.09 -0.15 0.04 -0.11 0.02 -0.00 0.02 13 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.04 0.01 14 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 14 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.02 0.00 0.00 0.03 -0.00 -0.00 -0.00 0.00 0.00 17 1 0.12 0.03 0.09 -0.15 -0.04 -0.11 -0.02 -0.00 -0.02 18 1 0.12 -0.03 -0.09 -0.15 0.04 0.11 0.02 -0.00 -0.02 19 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.04 -0.01 20 6 0.02 0.00 -0.04 -0.02 -0.00 0.04 -0.02 -0.00 0.04 21 1 0.02 -0.15 0.26 -0.02 0.15 -0.26 -0.02 0.16 -0.27 22 1 0.00 0.03 -0.00 -0.00 -0.03 0.00 -0.00 -0.03 0.00 23 1 -0.31 0.07 0.18 0.30 -0.07 -0.17 0.32 -0.08 -0.18 24 6 0.02 -0.00 0.04 -0.02 0.00 -0.04 0.02 -0.00 0.04 25 1 0.02 0.15 -0.26 -0.02 -0.15 0.26 0.02 0.16 -0.27 26 1 -0.31 -0.07 -0.18 0.30 0.07 0.17 -0.32 -0.08 -0.18 27 1 0.00 -0.03 0.00 -0.00 0.03 -0.00 0.00 -0.03 0.00 73 74 75 A1 A2 B1 Frequencies -- 3064.1563 3064.7627 3065.1695 Red. masses -- 1.0993 1.0995 1.0994 Frc consts -- 6.0811 6.0846 6.0858 IR Inten -- 104.5835 0.0000 108.0103 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.02 -0.01 -0.04 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 3 1 0.32 -0.07 0.18 0.10 -0.02 0.06 0.13 -0.03 0.07 4 1 -0.02 0.17 0.28 -0.01 0.05 0.08 -0.01 0.06 0.10 5 1 -0.00 -0.02 -0.00 -0.00 -0.02 0.00 -0.00 -0.02 0.00 6 6 0.02 -0.01 -0.04 -0.01 0.00 0.01 -0.01 0.00 0.01 7 1 -0.32 -0.07 0.18 0.10 0.02 -0.06 0.13 0.03 -0.07 8 1 0.00 -0.02 -0.00 -0.00 0.02 -0.00 -0.00 0.02 -0.00 9 1 0.02 0.17 0.28 -0.01 -0.05 -0.08 -0.01 -0.06 -0.10 10 6 0.00 0.00 -0.00 -0.06 0.00 -0.00 -0.06 0.00 -0.00 11 1 -0.02 -0.00 0.02 0.38 0.09 -0.27 0.36 0.08 -0.26 12 1 0.02 -0.00 0.02 0.38 -0.09 0.27 0.36 -0.08 0.26 13 1 0.00 -0.04 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 14 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 14 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.06 -0.00 -0.00 -0.06 0.00 0.00 17 1 0.02 0.00 0.02 -0.38 -0.09 -0.27 0.36 0.08 0.26 18 1 -0.02 0.00 0.02 -0.38 0.09 0.27 0.36 -0.08 -0.26 19 1 -0.00 0.04 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 20 6 0.02 0.01 -0.04 0.01 0.00 -0.01 -0.01 -0.00 0.01 21 1 0.02 -0.17 0.28 0.01 -0.05 0.08 -0.01 0.06 -0.10 22 1 0.00 0.02 -0.00 0.00 0.02 0.00 -0.00 -0.02 -0.00 23 1 -0.32 0.07 0.18 -0.10 0.02 0.06 0.13 -0.03 -0.07 24 6 -0.02 0.01 -0.04 0.01 -0.00 0.01 -0.01 0.00 -0.01 25 1 -0.02 -0.17 0.28 0.01 0.05 -0.08 -0.01 -0.06 0.10 26 1 0.32 0.07 0.18 -0.10 -0.02 -0.06 0.13 0.03 0.07 27 1 -0.00 0.02 -0.00 0.00 -0.02 -0.00 -0.00 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 14 and mass 27.97693 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 14 and mass 27.97693 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 160.09778 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1104.101323 2941.487776 2948.437351 X -0.000000 1.000000 0.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07845 0.02945 0.02938 Rotational constants (GHZ): 1.63458 0.61355 0.61210 Zero-point vibrational energy 585586.4 (Joules/Mol) 139.95852 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.96 41.48 70.07 200.68 203.94 (Kelvin) 228.52 231.61 240.31 241.92 252.11 254.94 265.95 291.64 300.17 348.95 353.97 366.70 455.08 458.70 720.75 829.87 892.07 898.11 906.22 910.05 951.53 951.62 964.06 1074.60 1084.41 1087.24 1088.72 1189.72 1192.16 1195.60 1198.35 1205.85 1301.14 1788.15 1793.59 1795.56 1795.75 1796.34 1809.77 1818.30 2085.19 2087.61 2093.43 2095.16 2098.67 2098.72 2102.43 2102.52 2105.33 2107.72 2119.21 2124.93 4294.50 4294.71 4297.10 4297.38 4304.25 4306.04 4383.39 4385.20 4386.73 4387.96 4395.30 4396.43 4404.46 4405.41 4406.48 4408.64 4409.51 4410.10 Zero-point correction= 0.223038 (Hartree/Particle) Thermal correction to Energy= 0.239758 Thermal correction to Enthalpy= 0.240702 Thermal correction to Gibbs Free Energy= 0.179133 Sum of electronic and zero-point Energies= -873.304744 Sum of electronic and thermal Energies= -873.288025 Sum of electronic and thermal Enthalpies= -873.287081 Sum of electronic and thermal Free Energies= -873.348649 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 150.450 58.731 129.581 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.121 Rotational 0.889 2.981 29.261 Vibrational 148.673 52.769 59.200 Vibration 1 0.593 1.987 7.463 Vibration 2 0.593 1.984 5.908 Vibration 3 0.595 1.978 4.869 Vibration 4 0.615 1.914 2.811 Vibration 5 0.615 1.911 2.780 Vibration 6 0.621 1.893 2.564 Vibration 7 0.622 1.890 2.538 Vibration 8 0.624 1.883 2.469 Vibration 9 0.625 1.882 2.456 Vibration 10 0.627 1.873 2.379 Vibration 11 0.628 1.870 2.358 Vibration 12 0.631 1.861 2.279 Vibration 13 0.639 1.836 2.108 Vibration 14 0.642 1.828 2.056 Vibration 15 0.659 1.775 1.784 Vibration 16 0.660 1.769 1.759 Vibration 17 0.665 1.755 1.697 Vibration 18 0.703 1.642 1.329 Vibration 19 0.705 1.638 1.316 Vibration 20 0.856 1.248 0.656 Vibration 21 0.933 1.081 0.491 Vibration 22 0.980 0.990 0.416 Q Log10(Q) Ln(Q) Total Bot 0.402196D-82 -82.395563 -189.722795 Total V=0 0.156585D+21 20.194749 46.500129 Vib (Bot) 0.912023D-96 -96.039994 -221.140259 Vib (Bot) 1 0.157235D+02 1.196550 2.755158 Vib (Bot) 2 0.718246D+01 0.856273 1.971642 Vib (Bot) 3 0.424515D+01 0.627893 1.445777 Vib (Bot) 4 0.145799D+01 0.163755 0.377060 Vib (Bot) 5 0.143380D+01 0.156488 0.360328 Vib (Bot) 6 0.127332D+01 0.104938 0.241628 Vib (Bot) 7 0.125550D+01 0.098815 0.227530 Vib (Bot) 8 0.120772D+01 0.081966 0.188733 Vib (Bot) 9 0.119924D+01 0.078907 0.181690 Vib (Bot) 10 0.114812D+01 0.059988 0.138127 Vib (Bot) 11 0.113462D+01 0.054849 0.126295 Vib (Bot) 12 0.108477D+01 0.035338 0.081368 Vib (Bot) 13 0.982679D+00 -0.007588 -0.017472 Vib (Bot) 14 0.952531D+00 -0.021121 -0.048633 Vib (Bot) 15 0.807534D+00 -0.092839 -0.213770 Vib (Bot) 16 0.794804D+00 -0.099740 -0.229660 Vib (Bot) 17 0.763997D+00 -0.116908 -0.269191 Vib (Bot) 18 0.595632D+00 -0.225022 -0.518133 Vib (Bot) 19 0.590048D+00 -0.229113 -0.527552 Vib (Bot) 20 0.327808D+00 -0.484381 -1.115328 Vib (Bot) 21 0.265040D+00 -0.576689 -1.327876 Vib (Bot) 22 0.235858D+00 -0.627349 -1.444525 Vib (V=0) 0.355073D+07 6.550318 15.082665 Vib (V=0) 1 0.162315D+02 1.210358 2.786952 Vib (V=0) 2 0.769984D+01 0.886482 2.041200 Vib (V=0) 3 0.477449D+01 0.678927 1.563288 Vib (V=0) 4 0.204134D+01 0.309916 0.713608 Vib (V=0) 5 0.201848D+01 0.305024 0.702344 Vib (V=0) 6 0.186797D+01 0.271370 0.624853 Vib (V=0) 7 0.185140D+01 0.267499 0.615940 Vib (V=0) 8 0.180713D+01 0.256989 0.591739 Vib (V=0) 9 0.179930D+01 0.255104 0.587398 Vib (V=0) 10 0.175227D+01 0.243601 0.560913 Vib (V=0) 11 0.173990D+01 0.240525 0.553828 Vib (V=0) 12 0.169446D+01 0.229030 0.527362 Vib (V=0) 13 0.160257D+01 0.204817 0.471608 Vib (V=0) 14 0.157579D+01 0.197497 0.454754 Vib (V=0) 15 0.144980D+01 0.161307 0.371422 Vib (V=0) 16 0.143900D+01 0.158060 0.363946 Vib (V=0) 17 0.141307D+01 0.150163 0.345763 Vib (V=0) 18 0.127767D+01 0.106420 0.245041 Vib (V=0) 19 0.127341D+01 0.104967 0.241695 Vib (V=0) 20 0.109788D+01 0.040554 0.093379 Vib (V=0) 21 0.106590D+01 0.027718 0.063822 Vib (V=0) 22 0.105284D+01 0.022361 0.051489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.796218D+08 7.901032 18.192798 Rotational 0.553859D+06 5.743400 13.224666 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000032432 -0.000036550 0.000027758 2 6 0.000014507 0.000023861 -0.000006685 3 1 -0.000006915 -0.000003453 0.000008014 4 1 0.000000601 -0.000003961 0.000000123 5 1 -0.000005536 -0.000008724 -0.000008513 6 6 0.000008484 0.000023357 -0.000014385 7 1 -0.000009218 -0.000003645 0.000005069 8 1 0.000007449 -0.000007640 0.000008086 9 1 0.000000277 -0.000003988 -0.000000291 10 6 0.000017232 0.000018338 -0.000014678 11 1 -0.000001902 -0.000000959 0.000013544 12 1 -0.000013512 -0.000001929 -0.000001298 13 1 0.000000428 -0.000007859 0.000000178 14 7 0.000026417 -0.000015816 -0.000019631 15 14 -0.000000203 0.000056089 -0.000003506 16 6 0.000000731 -0.000029093 0.000001329 17 1 -0.000010023 0.000008098 -0.000004682 18 1 0.000001587 0.000009068 0.000010159 19 1 0.000004806 0.000004725 -0.000004069 20 6 -0.000009075 -0.000027113 0.000002648 21 1 0.000002414 0.000002156 -0.000002364 22 1 0.000011831 0.000004955 0.000003835 23 1 -0.000004393 0.000010223 0.000000389 24 6 -0.000003052 -0.000026609 0.000010348 25 1 0.000002738 0.000002183 -0.000001950 26 1 -0.000002090 0.000010415 0.000003334 27 1 -0.000001154 0.000003871 -0.000012764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056089 RMS 0.000013516 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027453 RMS 0.000007666 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00027 0.00083 0.00094 0.00124 0.00128 Eigenvalues --- 0.00128 0.00130 0.00133 0.01692 0.02818 Eigenvalues --- 0.02827 0.02848 0.02848 0.02910 0.03030 Eigenvalues --- 0.03156 0.03161 0.03207 0.03219 0.03259 Eigenvalues --- 0.03275 0.04342 0.04375 0.04426 0.04437 Eigenvalues --- 0.04442 0.04734 0.06749 0.06825 0.06931 Eigenvalues --- 0.06961 0.09120 0.09139 0.09461 0.09486 Eigenvalues --- 0.09486 0.09511 0.09576 0.09604 0.10066 Eigenvalues --- 0.10155 0.10256 0.10303 0.10989 0.11614 Eigenvalues --- 0.11745 0.11952 0.12107 0.12114 0.15136 Eigenvalues --- 0.15215 0.15409 0.15466 0.16965 0.17324 Eigenvalues --- 0.32156 0.32172 0.32224 0.32224 0.32392 Eigenvalues --- 0.32480 0.32517 0.32529 0.32650 0.32692 Eigenvalues --- 0.32700 0.32713 0.33353 0.33374 0.33379 Eigenvalues --- 0.33397 0.33439 0.33483 0.37019 0.38018 Angle between quadratic step and forces= 57.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00079883 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.89D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62713 -0.00001 0.00000 -0.00002 -0.00002 3.62710 R2 3.62713 -0.00001 0.00000 -0.00002 -0.00002 3.62710 R3 3.61440 -0.00001 0.00000 -0.00006 -0.00006 3.61434 R4 3.11426 0.00003 0.00000 0.00018 0.00018 3.11444 R5 2.06913 -0.00000 0.00000 -0.00002 -0.00002 2.06911 R6 2.06960 -0.00000 0.00000 -0.00001 -0.00001 2.06958 R7 2.07298 0.00001 0.00000 0.00003 0.00003 2.07302 R8 2.06913 -0.00000 0.00000 -0.00002 -0.00002 2.06911 R9 2.07298 0.00001 0.00000 0.00003 0.00003 2.07302 R10 2.06960 -0.00000 0.00000 -0.00001 -0.00001 2.06958 R11 2.06907 -0.00001 0.00000 -0.00004 -0.00004 2.06903 R12 2.06907 -0.00001 0.00000 -0.00004 -0.00004 2.06903 R13 2.07227 0.00001 0.00000 0.00002 0.00002 2.07229 R14 3.11426 0.00003 0.00000 0.00018 0.00018 3.11444 R15 3.61440 -0.00001 0.00000 -0.00006 -0.00006 3.61434 R16 3.62713 -0.00001 0.00000 -0.00002 -0.00002 3.62710 R17 3.62713 -0.00001 0.00000 -0.00002 -0.00002 3.62710 R18 2.06907 -0.00001 0.00000 -0.00004 -0.00004 2.06903 R19 2.06907 -0.00001 0.00000 -0.00004 -0.00004 2.06903 R20 2.07227 0.00001 0.00000 0.00002 0.00002 2.07229 R21 2.06960 -0.00000 0.00000 -0.00001 -0.00001 2.06958 R22 2.07298 0.00001 0.00000 0.00003 0.00003 2.07302 R23 2.06913 -0.00000 0.00000 -0.00002 -0.00002 2.06911 R24 2.06960 -0.00000 0.00000 -0.00001 -0.00001 2.06958 R25 2.06913 -0.00000 0.00000 -0.00002 -0.00002 2.06911 R26 2.07298 0.00001 0.00000 0.00003 0.00003 2.07302 A1 1.81432 -0.00001 0.00000 -0.00027 -0.00027 1.81405 A2 1.82013 0.00001 0.00000 0.00006 0.00006 1.82019 A3 2.01837 0.00000 0.00000 0.00019 0.00019 2.01856 A4 1.82013 0.00001 0.00000 0.00006 0.00006 1.82019 A5 2.01837 0.00000 0.00000 0.00019 0.00019 2.01856 A6 1.95042 -0.00001 0.00000 -0.00025 -0.00025 1.95017 A7 1.92552 0.00002 0.00000 0.00033 0.00033 1.92585 A8 1.93273 0.00000 0.00000 0.00007 0.00007 1.93281 A9 1.96095 -0.00002 0.00000 -0.00038 -0.00038 1.96056 A10 1.87270 -0.00001 0.00000 0.00004 0.00004 1.87274 A11 1.88563 0.00000 0.00000 -0.00003 -0.00003 1.88560 A12 1.88330 0.00001 0.00000 -0.00003 -0.00003 1.88327 A13 1.92552 0.00002 0.00000 0.00033 0.00033 1.92585 A14 1.96095 -0.00002 0.00000 -0.00038 -0.00038 1.96056 A15 1.93273 0.00000 0.00000 0.00007 0.00007 1.93281 A16 1.88563 0.00000 0.00000 -0.00003 -0.00003 1.88560 A17 1.87270 -0.00001 0.00000 0.00004 0.00004 1.87274 A18 1.88330 0.00001 0.00000 -0.00003 -0.00003 1.88327 A19 1.92377 0.00000 0.00000 -0.00003 -0.00003 1.92374 A20 1.92377 0.00000 0.00000 -0.00003 -0.00003 1.92374 A21 1.96559 0.00001 0.00000 0.00013 0.00013 1.96572 A22 1.87298 0.00000 0.00000 0.00002 0.00002 1.87299 A23 1.88742 -0.00000 0.00000 -0.00005 -0.00005 1.88737 A24 1.88742 -0.00000 0.00000 -0.00005 -0.00005 1.88737 A25 2.59686 -0.00002 0.00000 -0.00145 -0.00145 2.59540 A26 1.95042 -0.00001 0.00000 -0.00025 -0.00025 1.95017 A27 2.01837 0.00000 0.00000 0.00019 0.00019 2.01856 A28 2.01837 0.00000 0.00000 0.00019 0.00019 2.01856 A29 1.82013 0.00001 0.00000 0.00006 0.00006 1.82019 A30 1.82013 0.00001 0.00000 0.00006 0.00006 1.82019 A31 1.81432 -0.00001 0.00000 -0.00027 -0.00027 1.81405 A32 1.92377 0.00000 0.00000 -0.00003 -0.00003 1.92374 A33 1.92377 0.00000 0.00000 -0.00003 -0.00003 1.92374 A34 1.96559 0.00001 0.00000 0.00013 0.00013 1.96572 A35 1.87298 0.00000 0.00000 0.00002 0.00002 1.87299 A36 1.88742 -0.00000 0.00000 -0.00005 -0.00005 1.88737 A37 1.88742 -0.00000 0.00000 -0.00005 -0.00005 1.88737 A38 1.93273 0.00000 0.00000 0.00007 0.00007 1.93281 A39 1.96095 -0.00002 0.00000 -0.00038 -0.00038 1.96056 A40 1.92552 0.00002 0.00000 0.00033 0.00033 1.92585 A41 1.88330 0.00001 0.00000 -0.00003 -0.00003 1.88327 A42 1.87270 -0.00001 0.00000 0.00004 0.00004 1.87274 A43 1.88563 0.00000 0.00000 -0.00003 -0.00003 1.88560 A44 1.93273 0.00000 0.00000 0.00007 0.00007 1.93281 A45 1.92552 0.00002 0.00000 0.00033 0.00033 1.92585 A46 1.96095 -0.00002 0.00000 -0.00038 -0.00038 1.96056 A47 1.87270 -0.00001 0.00000 0.00004 0.00004 1.87274 A48 1.88330 0.00001 0.00000 -0.00003 -0.00003 1.88327 A49 1.88563 0.00000 0.00000 -0.00003 -0.00003 1.88560 D1 3.06284 -0.00000 0.00000 -0.00053 -0.00053 3.06231 D2 -1.14972 0.00000 0.00000 -0.00022 -0.00022 -1.14994 D3 0.95760 -0.00000 0.00000 -0.00047 -0.00047 0.95713 D4 1.16036 -0.00001 0.00000 -0.00053 -0.00053 1.15983 D5 -3.05220 0.00000 0.00000 -0.00022 -0.00022 -3.05242 D6 -0.94488 -0.00000 0.00000 -0.00046 -0.00046 -0.94534 D7 -0.98851 -0.00000 0.00000 -0.00038 -0.00038 -0.98889 D8 1.08211 0.00001 0.00000 -0.00007 -0.00007 1.08205 D9 -3.09375 -0.00000 0.00000 -0.00031 -0.00031 -3.09407 D10 -3.06284 0.00000 0.00000 0.00053 0.00053 -3.06231 D11 -0.95760 0.00000 0.00000 0.00047 0.00047 -0.95713 D12 1.14972 -0.00000 0.00000 0.00022 0.00022 1.14994 D13 -1.16036 0.00001 0.00000 0.00053 0.00053 -1.15983 D14 0.94488 0.00000 0.00000 0.00046 0.00046 0.94534 D15 3.05220 -0.00000 0.00000 0.00022 0.00022 3.05242 D16 0.98851 0.00000 0.00000 0.00038 0.00038 0.98889 D17 3.09375 0.00000 0.00000 0.00031 0.00031 3.09407 D18 -1.08211 -0.00001 0.00000 0.00007 0.00007 -1.08205 D19 3.05854 -0.00000 0.00000 -0.00012 -0.00012 3.05843 D20 -1.16034 -0.00000 0.00000 -0.00013 -0.00013 -1.16047 D21 0.94910 -0.00000 0.00000 -0.00013 -0.00013 0.94898 D22 1.16034 0.00000 0.00000 0.00013 0.00013 1.16047 D23 -3.05854 0.00000 0.00000 0.00012 0.00012 -3.05843 D24 -0.94910 0.00000 0.00000 0.00013 0.00013 -0.94898 D25 -1.03215 -0.00000 0.00000 0.00001 0.00001 -1.03214 D26 1.03215 0.00000 0.00000 -0.00001 -0.00001 1.03214 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -1.06302 0.00000 0.00000 0.00003 0.00003 -1.06299 D29 1.06302 -0.00000 0.00000 -0.00003 -0.00003 1.06299 D30 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D32 -1.06302 0.00000 0.00000 0.00003 0.00003 -1.06299 D33 1.06302 -0.00000 0.00000 -0.00003 -0.00003 1.06299 D34 -1.03215 -0.00000 0.00000 0.00001 0.00001 -1.03214 D35 1.03215 0.00000 0.00000 -0.00001 -0.00001 1.03214 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.05854 -0.00000 0.00000 -0.00012 -0.00012 3.05843 D38 -1.16034 -0.00000 0.00000 -0.00013 -0.00013 -1.16047 D39 0.94910 -0.00000 0.00000 -0.00013 -0.00013 0.94898 D40 1.16034 0.00000 0.00000 0.00013 0.00013 1.16047 D41 -3.05854 0.00000 0.00000 0.00012 0.00012 -3.05843 D42 -0.94910 0.00000 0.00000 0.00013 0.00013 -0.94898 D43 1.08211 0.00001 0.00000 -0.00007 -0.00007 1.08205 D44 -3.09375 -0.00000 0.00000 -0.00031 -0.00031 -3.09407 D45 -0.98851 -0.00000 0.00000 -0.00038 -0.00038 -0.98889 D46 -3.05220 0.00000 0.00000 -0.00022 -0.00022 -3.05242 D47 -0.94488 -0.00000 0.00000 -0.00046 -0.00046 -0.94534 D48 1.16036 -0.00001 0.00000 -0.00053 -0.00053 1.15983 D49 -1.14972 0.00000 0.00000 -0.00022 -0.00022 -1.14994 D50 0.95760 -0.00000 0.00000 -0.00047 -0.00047 0.95713 D51 3.06284 -0.00000 0.00000 -0.00053 -0.00053 3.06231 D52 -1.08211 -0.00001 0.00000 0.00007 0.00007 -1.08205 D53 0.98851 0.00000 0.00000 0.00038 0.00038 0.98889 D54 3.09375 0.00000 0.00000 0.00031 0.00031 3.09407 D55 3.05220 -0.00000 0.00000 0.00022 0.00022 3.05242 D56 -1.16036 0.00001 0.00000 0.00053 0.00053 -1.15983 D57 0.94488 0.00000 0.00000 0.00046 0.00046 0.94534 D58 1.14972 -0.00000 0.00000 0.00022 0.00022 1.14994 D59 -3.06284 0.00000 0.00000 0.00053 0.00053 -3.06231 D60 -0.95760 0.00000 0.00000 0.00047 0.00047 -0.95713 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002502 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-7.309816D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9194 -DE/DX = 0.0 ! ! R2 R(1,6) 1.9194 -DE/DX = 0.0 ! ! R3 R(1,10) 1.9126 -DE/DX = 0.0 ! ! R4 R(1,14) 1.6481 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0949 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0952 -DE/DX = 0.0 ! ! R7 R(2,5) 1.097 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0949 -DE/DX = 0.0 ! ! R9 R(6,8) 1.097 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0952 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0949 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0949 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0966 -DE/DX = 0.0 ! ! R14 R(14,15) 1.6481 -DE/DX = 0.0 ! ! R15 R(15,16) 1.9126 -DE/DX = 0.0 ! ! R16 R(15,20) 1.9194 -DE/DX = 0.0 ! ! R17 R(15,24) 1.9194 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0949 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0966 -DE/DX = 0.0 ! ! R21 R(20,21) 1.0952 -DE/DX = 0.0 ! ! R22 R(20,22) 1.097 -DE/DX = 0.0 ! ! R23 R(20,23) 1.0949 -DE/DX = 0.0 ! ! R24 R(24,25) 1.0952 -DE/DX = 0.0 ! ! R25 R(24,26) 1.0949 -DE/DX = 0.0 ! ! R26 R(24,27) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.9371 -DE/DX = 0.0 ! ! A2 A(2,1,10) 104.2894 -DE/DX = 0.0 ! ! A3 A(2,1,14) 115.6547 -DE/DX = 0.0 ! ! A4 A(6,1,10) 104.2894 -DE/DX = 0.0 ! ! A5 A(6,1,14) 115.6547 -DE/DX = 0.0 ! ! A6 A(10,1,14) 111.7366 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.3431 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.7417 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.3321 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.3003 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0368 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.9035 -DE/DX = 0.0 ! ! A13 A(1,6,7) 110.3431 -DE/DX = 0.0 ! ! A14 A(1,6,8) 112.3321 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.7417 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.0368 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.3003 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9035 -DE/DX = 0.0 ! ! A19 A(1,10,11) 110.2225 -DE/DX = 0.0 ! ! A20 A(1,10,12) 110.2225 -DE/DX = 0.0 ! ! A21 A(1,10,13) 112.6273 -DE/DX = 0.0 ! ! A22 A(11,10,12) 107.3147 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.1386 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.1386 -DE/DX = 0.0 ! ! A25 A(1,14,15) 148.7056 -DE/DX = 0.0 ! ! A26 A(14,15,16) 111.7366 -DE/DX = 0.0 ! ! A27 A(14,15,20) 115.6547 -DE/DX = 0.0 ! ! A28 A(14,15,24) 115.6547 -DE/DX = 0.0 ! ! A29 A(16,15,20) 104.2894 -DE/DX = 0.0 ! ! A30 A(16,15,24) 104.2894 -DE/DX = 0.0 ! ! A31 A(20,15,24) 103.9371 -DE/DX = 0.0 ! ! A32 A(15,16,17) 110.2225 -DE/DX = 0.0 ! ! A33 A(15,16,18) 110.2225 -DE/DX = 0.0 ! ! A34 A(15,16,19) 112.6273 -DE/DX = 0.0 ! ! A35 A(17,16,18) 107.3147 -DE/DX = 0.0 ! ! A36 A(17,16,19) 108.1386 -DE/DX = 0.0 ! ! A37 A(18,16,19) 108.1386 -DE/DX = 0.0 ! ! A38 A(15,20,21) 110.7417 -DE/DX = 0.0 ! ! A39 A(15,20,22) 112.3321 -DE/DX = 0.0 ! ! A40 A(15,20,23) 110.3431 -DE/DX = 0.0 ! ! A41 A(21,20,22) 107.9035 -DE/DX = 0.0 ! ! A42 A(21,20,23) 107.3003 -DE/DX = 0.0 ! ! A43 A(22,20,23) 108.0368 -DE/DX = 0.0 ! ! A44 A(15,24,25) 110.7417 -DE/DX = 0.0 ! ! A45 A(15,24,26) 110.3431 -DE/DX = 0.0 ! ! A46 A(15,24,27) 112.3321 -DE/DX = 0.0 ! ! A47 A(25,24,26) 107.3003 -DE/DX = 0.0 ! ! A48 A(25,24,27) 107.9035 -DE/DX = 0.0 ! ! A49 A(26,24,27) 108.0368 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 175.4573 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -65.8866 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 54.8398 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 66.4534 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -174.8905 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -54.1642 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -56.6594 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.9967 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -177.2769 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -175.4573 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -54.8398 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 65.8866 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -66.4534 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 54.1642 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 174.8905 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 56.6594 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 177.2769 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.9967 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 175.2349 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -66.49 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 54.3724 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 66.49 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -175.2349 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -54.3724 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.1375 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.1375 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -60.9049 -DE/DX = 0.0 ! ! D29 D(6,1,14,15) 60.9049 -DE/DX = 0.0 ! ! D30 D(10,1,14,15) 180.0 -DE/DX = 0.0 ! ! D31 D(1,14,15,16) -180.0 -DE/DX = 0.0 ! ! D32 D(1,14,15,20) -60.9049 -DE/DX = 0.0 ! ! D33 D(1,14,15,24) 60.9049 -DE/DX = 0.0 ! ! D34 D(14,15,16,17) -59.1375 -DE/DX = 0.0 ! ! D35 D(14,15,16,18) 59.1375 -DE/DX = 0.0 ! ! D36 D(14,15,16,19) 180.0 -DE/DX = 0.0 ! ! D37 D(20,15,16,17) 175.2349 -DE/DX = 0.0 ! ! D38 D(20,15,16,18) -66.49 -DE/DX = 0.0 ! ! D39 D(20,15,16,19) 54.3724 -DE/DX = 0.0 ! ! D40 D(24,15,16,17) 66.49 -DE/DX = 0.0 ! ! D41 D(24,15,16,18) -175.2349 -DE/DX = 0.0 ! ! D42 D(24,15,16,19) -54.3724 -DE/DX = 0.0 ! ! D43 D(14,15,20,21) 61.9967 -DE/DX = 0.0 ! ! D44 D(14,15,20,22) -177.2769 -DE/DX = 0.0 ! ! D45 D(14,15,20,23) -56.6594 -DE/DX = 0.0 ! ! D46 D(16,15,20,21) -174.8905 -DE/DX = 0.0 ! ! D47 D(16,15,20,22) -54.1642 -DE/DX = 0.0 ! ! D48 D(16,15,20,23) 66.4534 -DE/DX = 0.0 ! ! D49 D(24,15,20,21) -65.8866 -DE/DX = 0.0 ! ! D50 D(24,15,20,22) 54.8398 -DE/DX = 0.0 ! ! D51 D(24,15,20,23) 175.4573 -DE/DX = 0.0 ! ! D52 D(14,15,24,25) -61.9967 -DE/DX = 0.0 ! ! D53 D(14,15,24,26) 56.6594 -DE/DX = 0.0 ! ! D54 D(14,15,24,27) 177.2769 -DE/DX = 0.0 ! ! D55 D(16,15,24,25) 174.8905 -DE/DX = 0.0 ! ! D56 D(16,15,24,26) -66.4534 -DE/DX = 0.0 ! ! D57 D(16,15,24,27) 54.1642 -DE/DX = 0.0 ! ! D58 D(20,15,24,25) 65.8866 -DE/DX = 0.0 ! ! D59 D(20,15,24,26) -175.4573 -DE/DX = 0.0 ! ! D60 D(20,15,24,27) -54.8398 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.396267D+00 0.100721D+01 0.335969D+01 x -0.286678D+00 -0.728664D+00 -0.243056D+01 y 0.171633D+00 0.436248D+00 0.145517D+01 z 0.213038D+00 0.541488D+00 0.180621D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.158204D+03 0.234433D+02 0.260842D+02 aniso 0.229939D+02 0.340734D+01 0.379118D+01 xx 0.152678D+03 0.226246D+02 0.251732D+02 yx 0.676401D+01 0.100232D+01 0.111523D+01 yy 0.168974D+03 0.250394D+02 0.278600D+02 zx -0.142179D+01 -0.210687D+00 -0.234421D+00 zy -0.643781D+01 -0.953985D+00 -0.106145D+01 zz 0.152958D+03 0.226661D+02 0.252194D+02 ---------------------------------------------------------------------- Dipole orientation: 14 0.00007236 0.00041900 -0.00407286 6 2.63118856 -1.55417815 1.94951284 1 4.42974284 -1.46787131 0.93018227 1 2.89393187 -0.56133404 3.74630695 1 2.22831604 -3.54299049 2.37328569 6 -3.00004162 -0.58169855 1.94951284 1 -4.66547919 0.10281885 0.93018227 1 -3.28752232 -2.59043837 2.37328569 1 -2.91458136 0.44176127 3.74630695 6 -0.37313869 -2.16069303 -2.87708038 1 -1.95456499 -1.52464113 -4.04993319 1 1.33001554 -2.09186843 -4.04993319 1 -0.71418790 -4.13556898 -2.34996297 7 0.51050568 2.95612884 -0.84184962 14 1.02093900 5.91183869 -0.00407286 6 1.39415005 8.07295072 -2.87708038 1 2.97557635 7.43689881 -4.04993319 1 -0.30900418 8.00412612 -4.04993319 1 1.73519926 10.04782667 -2.34996297 6 -1.61017720 7.46643584 1.94951284 1 -1.87292051 6.47359173 3.74630695 1 -1.20730468 9.45524818 2.37328569 1 -3.40873148 7.38012900 0.93018227 6 4.02105298 6.49395624 1.94951284 1 3.93559272 5.47049642 3.74630695 1 5.68649055 5.80943884 0.93018227 1 4.30853368 8.50269606 2.37328569 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.396267D+00 0.100721D+01 0.335969D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.396267D+00 0.100721D+01 0.335969D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.158204D+03 0.234433D+02 0.260842D+02 aniso 0.229939D+02 0.340734D+01 0.379118D+01 xx 0.152065D+03 0.225337D+02 0.250721D+02 yx 0.370168D+01 0.548533D+00 0.610325D+00 yy 0.172861D+03 0.256153D+02 0.285009D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.149685D+03 0.221810D+02 0.246797D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C6H18N1Si2(1-)\ESSELMAN \17-Jan-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C6H18NSi2(-1) bis-trimethylsilane amide C2v\\-1,1 \Si,0.001629662,-0.000731021,-0.0012270266\C,0.0044908159,0.0084779769 ,1.9181410828\H,1.0318235831,0.0089009058,2.2969128335\H,-0.4846009763 ,0.9099266094,2.3023410928\H,-0.5128384418,-0.8618700519,2.3403037241\ 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A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 43 minutes 36.3 seconds. Elapsed time: 0 days 0 hours 43 minutes 49.0 seconds. File lengths (MBytes): RWF= 157 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 17 12:04:23 2025.